(PS_X-B_f21-DM-07_int_25K_37K_curves_2.inp) mem 32 gb masses 30.9737620 31.97207070 molecule PS (Total number of states taken into account) nstates 3 (Total angular momentum quantum - a value or an interval) jrot 0.5 - 5.5 (Defining the integration grid) grid npoints 501 (odd) range 1.2, 4.0 type 0 (nsub) re 1.5 end symmetry Cs(M) DIAGONALIZER SYEV (SYEVR) enermax 37000 end CONTRACTION vib vmax 83 36 59 END poten 1 name "X2Pi" lambda 1 mult 2 type grid values 1.20000000 2.57051512E+05 1.20560000 2.49517022E+05 1.21120000 2.42179092E+05 1.21680000 2.35032973E+05 1.22240000 2.28074026E+05 1.22800000 2.21297713E+05 1.23360000 2.14699602E+05 1.23920000 2.08275360E+05 1.24480000 2.02020753E+05 1.25040000 1.95931643E+05 1.25600000 1.90003986E+05 1.26160000 1.84233833E+05 1.26720000 1.78617323E+05 1.27280000 1.73150685E+05 1.27840000 1.67830235E+05 1.28400000 1.62652375E+05 1.28960000 1.57613589E+05 1.29520000 1.52710443E+05 1.30080000 1.47939585E+05 1.30640000 1.43297740E+05 1.31200000 1.38781708E+05 1.31760000 1.34388366E+05 1.32320000 1.30114666E+05 1.32880000 1.25957629E+05 1.33440000 1.21914347E+05 1.34000000 1.17981984E+05 1.34560000 1.14157767E+05 1.35120000 1.10438993E+05 1.35680000 1.06823020E+05 1.36240000 1.03307273E+05 1.36800000 9.98892367E+04 1.37360000 9.65664558E+04 1.37920000 9.33365355E+04 1.38480000 9.01971384E+04 1.39040000 8.71459839E+04 1.39600000 8.41808466E+04 1.40160000 8.12995555E+04 1.40720000 7.84999923E+04 1.41280000 7.57800907E+04 1.41840000 7.31378350E+04 1.42400000 7.05712588E+04 1.42960000 6.80784444E+04 1.43520000 6.56575210E+04 1.44080000 6.33066644E+04 1.44640000 6.10240953E+04 1.45200000 5.88080786E+04 1.45760000 5.66569223E+04 1.46320000 5.45689764E+04 1.46880000 5.25426322E+04 1.47440000 5.05763212E+04 1.48000000 4.86685139E+04 1.48560000 4.68177194E+04 1.49120000 4.50224840E+04 1.49680000 4.32813907E+04 1.50240000 4.15930581E+04 1.50800000 3.99561395E+04 1.51360000 3.83693224E+04 1.51920000 3.68313273E+04 1.52480000 3.53409072E+04 1.53040000 3.38968466E+04 1.53600000 3.24979608E+04 1.54160000 3.11430952E+04 1.54720000 2.98311246E+04 1.55280000 2.85609522E+04 1.55840000 2.73315095E+04 1.56400000 2.61417548E+04 1.56960000 2.49906731E+04 1.57520000 2.38772754E+04 1.58080000 2.28005977E+04 1.58640000 2.17597008E+04 1.59200000 2.07536694E+04 1.59760000 1.97816114E+04 1.60320000 1.88426578E+04 1.60880000 1.79359616E+04 1.61440000 1.70606974E+04 1.62000000 1.62160610E+04 1.62560000 1.54012687E+04 1.63120000 1.46155567E+04 1.63680000 1.38581808E+04 1.64240000 1.31284158E+04 1.64800000 1.24255548E+04 1.65360000 1.17489091E+04 1.65920000 1.10978075E+04 1.66480000 1.04715958E+04 1.67040000 9.86963642E+03 1.67600000 9.29130807E+03 1.68160000 8.73600512E+03 1.68720000 8.20313730E+03 1.69280000 7.69212929E+03 1.69840000 7.20242028E+03 1.70400000 6.73346360E+03 1.70960000 6.28472636E+03 1.71520000 5.85568907E+03 1.72080000 5.44584526E+03 1.72640000 5.05470115E+03 1.73200000 4.68177532E+03 1.73760000 4.32659833E+03 1.74320000 3.98871246E+03 1.74880000 3.66767134E+03 1.75440000 3.36303966E+03 1.76000000 3.07439288E+03 1.76560000 2.80131693E+03 1.77120000 2.54340792E+03 1.77680000 2.30027188E+03 1.78240000 2.07152447E+03 1.78800000 1.85679072E+03 1.79360000 1.65570482E+03 1.79920000 1.46790978E+03 1.80480000 1.29305729E+03 1.81040000 1.13080742E+03 1.81600000 9.80828412E+02 1.82160000 8.42796460E+02 1.82720000 7.16395492E+02 1.83280000 6.01316963E+02 1.83840000 4.97259649E+02 1.84400000 4.03929449E+02 1.84960000 3.21039198E+02 1.85520000 2.48308475E+02 1.86080000 1.85463425E+02 1.86640000 1.32236581E+02 1.87200000 8.83666990E+01 1.87760000 5.35985855E+01 1.88320000 2.76829417E+01 1.88880000 1.03762059E+01 1.89440000 1.44040253E+00 1.90000000 6.42995469E-01 1.90560000 7.75674599E+00 1.91120000 2.25595746E+01 1.91680000 4.48344275E+01 1.92240000 7.43691465E+01 1.92800000 1.10956344E+02 1.93360000 1.54393279E+02 1.93920000 2.04481742E+02 1.94480000 2.61027939E+02 1.95040000 3.23842379E+02 1.95600000 3.92739770E+02 1.96160000 4.67538910E+02 1.96720000 5.48062590E+02 1.97280000 6.34137494E+02 1.97840000 7.25594106E+02 1.98400000 8.22266616E+02 1.98960000 9.23992831E+02 1.99520000 1.03061409E+03 2.00080000 1.14197518E+03 2.00640000 1.25792427E+03 2.01200000 1.37831278E+03 2.01760000 1.50299538E+03 2.02320000 1.63182986E+03 2.02880000 1.76467708E+03 2.03440000 1.90140091E+03 2.04000000 2.04186814E+03 2.04560000 2.18594843E+03 2.05120000 2.33351423E+03 2.05680000 2.48444076E+03 2.06240000 2.63860590E+03 2.06800000 2.79589017E+03 2.07360000 2.95617664E+03 2.07920000 3.11935093E+03 2.08480000 3.28530110E+03 2.09040000 3.45391761E+03 2.09600000 3.62509332E+03 2.10160000 3.79872338E+03 2.10720000 3.97470522E+03 2.11280000 4.15293848E+03 2.11840000 4.33332500E+03 2.12400000 4.51576874E+03 2.12960000 4.70017577E+03 2.13520000 4.88645420E+03 2.14080000 5.07451418E+03 2.14640000 5.26426781E+03 2.15200000 5.45562915E+03 2.15760000 5.64851417E+03 2.16320000 5.84284068E+03 2.16880000 6.03852836E+03 2.17440000 6.23549868E+03 2.18000000 6.43367486E+03 2.18560000 6.63298189E+03 2.19120000 6.83334644E+03 2.19680000 7.03469686E+03 2.20240000 7.23696317E+03 2.20800000 7.44007698E+03 2.21360000 7.64397150E+03 2.21920000 7.84858150E+03 2.22480000 8.05384328E+03 2.23040000 8.25969466E+03 2.23600000 8.46607493E+03 2.24160000 8.67292484E+03 2.24720000 8.88018657E+03 2.25280000 9.08780371E+03 2.25840000 9.29572123E+03 2.26400000 9.50388546E+03 2.26960000 9.71224408E+03 2.27520000 9.92074605E+03 2.28080000 1.01293417E+04 2.28640000 1.03379825E+04 2.29200000 1.05466212E+04 2.29760000 1.07552119E+04 2.30320000 1.09637099E+04 2.30880000 1.11720714E+04 2.31440000 1.13802542E+04 2.32000000 1.15882168E+04 2.32560000 1.17959193E+04 2.33120000 1.20033224E+04 2.33680000 1.22103882E+04 2.34240000 1.24170799E+04 2.34800000 1.26233617E+04 2.35360000 1.28291986E+04 2.35920000 1.30345570E+04 2.36480000 1.32394039E+04 2.37040000 1.34437077E+04 2.37600000 1.36474374E+04 2.38160000 1.38505632E+04 2.38720000 1.40530560E+04 2.39280000 1.42548877E+04 2.39840000 1.44560313E+04 2.40400000 1.46564604E+04 2.40960000 1.48561495E+04 2.41520000 1.50550741E+04 2.42080000 1.52532105E+04 2.42640000 1.54505356E+04 2.43200000 1.56470274E+04 2.43760000 1.58426645E+04 2.44320000 1.60374263E+04 2.44880000 1.62312930E+04 2.45440000 1.64242455E+04 2.46000000 1.66162654E+04 2.46560000 1.68073352E+04 2.47120000 1.69974378E+04 2.47680000 1.71865570E+04 2.48240000 1.73746772E+04 2.48800000 1.75617835E+04 2.49360000 1.77478616E+04 2.49920000 1.79328978E+04 2.50480000 1.81168792E+04 2.51040000 1.82997932E+04 2.51600000 1.84816281E+04 2.52160000 1.86623726E+04 2.52720000 1.88420160E+04 2.53280000 1.90205482E+04 2.53840000 1.91979596E+04 2.54400000 1.93742411E+04 2.54960000 1.95493842E+04 2.55520000 1.97233809E+04 2.56080000 1.98962237E+04 2.56640000 2.00679054E+04 2.57200000 2.02384196E+04 2.57760000 2.04077601E+04 2.58320000 2.05759214E+04 2.58880000 2.07428980E+04 2.59440000 2.09086854E+04 2.60000000 2.10732791E+04 2.60560000 2.12366753E+04 2.61120000 2.13988702E+04 2.61680000 2.15598609E+04 2.62240000 2.17196445E+04 2.62800000 2.18782186E+04 2.63360000 2.20355812E+04 2.63920000 2.21917306E+04 2.64480000 2.23466654E+04 2.65040000 2.25003847E+04 2.65600000 2.26528877E+04 2.66160000 2.28041742E+04 2.66720000 2.29542439E+04 2.67280000 2.31030972E+04 2.67840000 2.32507347E+04 2.68400000 2.33971570E+04 2.68960000 2.35423654E+04 2.69520000 2.36863611E+04 2.70080000 2.38291458E+04 2.70640000 2.39707214E+04 2.71200000 2.41110899E+04 2.71760000 2.42502537E+04 2.72320000 2.43882153E+04 2.72880000 2.45249776E+04 2.73440000 2.46605436E+04 2.74000000 2.47949166E+04 2.74560000 2.49280998E+04 2.75120000 2.50600969E+04 2.75680000 2.51909118E+04 2.76240000 2.53205484E+04 2.76800000 2.54490109E+04 2.77360000 2.55763036E+04 2.77920000 2.57024311E+04 2.78480000 2.58273978E+04 2.79040000 2.59512087E+04 2.79600000 2.60738688E+04 2.80160000 2.61953830E+04 2.80720000 2.63157566E+04 2.81280000 2.64349950E+04 2.81840000 2.65531037E+04 2.82400000 2.66700882E+04 2.82960000 2.67859542E+04 2.83520000 2.69007076E+04 2.84080000 2.70143543E+04 2.84640000 2.71269004E+04 2.85200000 2.72383519E+04 2.85760000 2.73487150E+04 2.86320000 2.74579961E+04 2.86880000 2.75662015E+04 2.87440000 2.76733378E+04 2.88000000 2.77794113E+04 2.88560000 2.78844288E+04 2.89120000 2.79883969E+04 2.89680000 2.80913224E+04 2.90240000 2.81932120E+04 2.90800000 2.82940725E+04 2.91360000 2.83939110E+04 2.91920000 2.84927342E+04 2.92480000 2.85905493E+04 2.93040000 2.86873633E+04 2.93600000 2.87831832E+04 2.94160000 2.88780162E+04 2.94720000 2.89718693E+04 2.95280000 2.90647498E+04 2.95840000 2.91566649E+04 2.96400000 2.92476217E+04 2.96960000 2.93376276E+04 2.97520000 2.94266898E+04 2.98080000 2.95148156E+04 2.98640000 2.96020123E+04 2.99200000 2.96882871E+04 2.99760000 2.97736475E+04 3.00320000 2.98581007E+04 3.00880000 2.99416540E+04 3.01440000 3.00243149E+04 3.02000000 3.01060905E+04 3.02560000 3.01869884E+04 3.03120000 3.02670157E+04 3.03680000 3.03461798E+04 3.04240000 3.04244880E+04 3.04800000 3.05019477E+04 3.05360000 3.05785661E+04 3.05920000 3.06543505E+04 3.06480000 3.07293082E+04 3.07040000 3.08034464E+04 3.07600000 3.08767724E+04 3.08160000 3.09492934E+04 3.08720000 3.10210166E+04 3.09280000 3.10919492E+04 3.09840000 3.11620984E+04 3.10400000 3.12314712E+04 3.10960000 3.13000748E+04 3.11520000 3.13679163E+04 3.12080000 3.14350028E+04 3.12640000 3.15013412E+04 3.13200000 3.15669386E+04 3.13760000 3.16318019E+04 3.14320000 3.16959381E+04 3.14880000 3.17593541E+04 3.15440000 3.18220568E+04 3.16000000 3.18840530E+04 3.16560000 3.19453495E+04 3.17120000 3.20059531E+04 3.17680000 3.20658706E+04 3.18240000 3.21251086E+04 3.18800000 3.21836738E+04 3.19360000 3.22415729E+04 3.19920000 3.22988123E+04 3.20480000 3.23553988E+04 3.21040000 3.24113388E+04 3.21600000 3.24666387E+04 3.22160000 3.25213050E+04 3.22720000 3.25753441E+04 3.23280000 3.26287623E+04 3.23840000 3.26815660E+04 3.24400000 3.27337614E+04 3.24960000 3.27853547E+04 3.25520000 3.28363521E+04 3.26080000 3.28867598E+04 3.26640000 3.29365838E+04 3.27200000 3.29858302E+04 3.27760000 3.30345050E+04 3.28320000 3.30826142E+04 3.28880000 3.31301637E+04 3.29440000 3.31771593E+04 3.30000000 3.32236069E+04 3.30560000 3.32695123E+04 3.31120000 3.33148812E+04 3.31680000 3.33597193E+04 3.32240000 3.34040322E+04 3.32800000 3.34478257E+04 3.33360000 3.34911051E+04 3.33920000 3.35338761E+04 3.34480000 3.35761441E+04 3.35040000 3.36179146E+04 3.35600000 3.36591928E+04 3.36160000 3.36999842E+04 3.36720000 3.37402940E+04 3.37280000 3.37801275E+04 3.37840000 3.38194899E+04 3.38400000 3.38583863E+04 3.38960000 3.38968219E+04 3.39520000 3.39348016E+04 3.40080000 3.39723306E+04 3.40640000 3.40094138E+04 3.41200000 3.40460561E+04 3.41760000 3.40822624E+04 3.42320000 3.41180375E+04 3.42880000 3.41533863E+04 3.43440000 3.41883134E+04 3.44000000 3.42228237E+04 3.44560000 3.42569217E+04 3.45120000 3.42906121E+04 3.45680000 3.43238995E+04 3.46240000 3.43567883E+04 3.46800000 3.43892832E+04 3.47360000 3.44213884E+04 3.47920000 3.44531085E+04 3.48480000 3.44844478E+04 3.49040000 3.45154106E+04 3.49600000 3.45460012E+04 3.50160000 3.45762239E+04 3.50720000 3.46060827E+04 3.51280000 3.46355819E+04 3.51840000 3.46647256E+04 3.52400000 3.46935179E+04 3.52960000 3.47219627E+04 3.53520000 3.47500641E+04 3.54080000 3.47778260E+04 3.54640000 3.48052524E+04 3.55200000 3.48323471E+04 3.55760000 3.48591138E+04 3.56320000 3.48855566E+04 3.56880000 3.49116789E+04 3.57440000 3.49374847E+04 3.58000000 3.49629775E+04 3.58560000 3.49881610E+04 3.59120000 3.50130388E+04 3.59680000 3.50376145E+04 3.60240000 3.50618915E+04 3.60800000 3.50858735E+04 3.61360000 3.51095637E+04 3.61920000 3.51329656E+04 3.62480000 3.51560827E+04 3.63040000 3.51789182E+04 3.63600000 3.52014754E+04 3.64160000 3.52237577E+04 3.64720000 3.52457682E+04 3.65280000 3.52675102E+04 3.65840000 3.52889868E+04 3.66400000 3.53102012E+04 3.66960000 3.53311564E+04 3.67520000 3.53518556E+04 3.68080000 3.53723017E+04 3.68640000 3.53924977E+04 3.69200000 3.54124467E+04 3.69760000 3.54321514E+04 3.70320000 3.54516150E+04 3.70880000 3.54708401E+04 3.71440000 3.54898297E+04 3.72000000 3.55085866E+04 3.72560000 3.55271135E+04 3.73120000 3.55454131E+04 3.73680000 3.55634882E+04 3.74240000 3.55813415E+04 3.74800000 3.55989756E+04 3.75360000 3.56163932E+04 3.75920000 3.56335968E+04 3.76480000 3.56505890E+04 3.77040000 3.56673723E+04 3.77600000 3.56839493E+04 3.78160000 3.57003224E+04 3.78720000 3.57164940E+04 3.79280000 3.57324667E+04 3.79840000 3.57482427E+04 3.80400000 3.57638245E+04 3.80960000 3.57792144E+04 3.81520000 3.57944147E+04 3.82080000 3.58094277E+04 3.82640000 3.58242557E+04 3.83200000 3.58389008E+04 3.83760000 3.58533654E+04 3.84320000 3.58676515E+04 3.84880000 3.58817614E+04 3.85440000 3.58956972E+04 3.86000000 3.59094610E+04 3.86560000 3.59230548E+04 3.87120000 3.59364808E+04 3.87680000 3.59497410E+04 3.88240000 3.59628373E+04 3.88800000 3.59757718E+04 3.89360000 3.59885465E+04 3.89920000 3.60011633E+04 3.90480000 3.60136241E+04 3.91040000 3.60259308E+04 3.91600000 3.60380853E+04 3.92160000 3.60500894E+04 3.92720000 3.60619450E+04 3.93280000 3.60736539E+04 3.93840000 3.60852178E+04 3.94400000 3.60966387E+04 3.94960000 3.61079181E+04 3.95520000 3.61190578E+04 3.96080000 3.61300596E+04 3.96640000 3.61409250E+04 3.97200000 3.61516559E+04 3.97760000 3.61622538E+04 3.98320000 3.61727204E+04 3.98880000 3.61830572E+04 3.99440000 3.61932659E+04 4.00000000 3.62033480E+04 end poten 2 name "B2Pi" lambda 1 mult 2 type grid values 1.20000000 2.16955594E+05 1.20560000 2.12991701E+05 1.21120000 2.09096540E+05 1.21680000 2.05269044E+05 1.22240000 2.01508164E+05 1.22800000 1.97812865E+05 1.23360000 1.94182128E+05 1.23920000 1.90614950E+05 1.24480000 1.87110341E+05 1.25040000 1.83667327E+05 1.25600000 1.80284948E+05 1.26160000 1.76962258E+05 1.26720000 1.73698326E+05 1.27280000 1.70492234E+05 1.27840000 1.67343078E+05 1.28400000 1.64249967E+05 1.28960000 1.61212023E+05 1.29520000 1.58228383E+05 1.30080000 1.55298195E+05 1.30640000 1.52420620E+05 1.31200000 1.49594831E+05 1.31760000 1.46820015E+05 1.32320000 1.44095369E+05 1.32880000 1.41420104E+05 1.33440000 1.38793441E+05 1.34000000 1.36214614E+05 1.34560000 1.33682868E+05 1.35120000 1.31197459E+05 1.35680000 1.28757654E+05 1.36240000 1.26362731E+05 1.36800000 1.24011980E+05 1.37360000 1.21704699E+05 1.37920000 1.19440200E+05 1.38480000 1.17217801E+05 1.39040000 1.15036835E+05 1.39600000 1.12896642E+05 1.40160000 1.10796571E+05 1.40720000 1.08735984E+05 1.41280000 1.06714250E+05 1.41840000 1.04730748E+05 1.42400000 1.02784868E+05 1.42960000 1.00876006E+05 1.43520000 9.90035698E+04 1.44080000 9.71669749E+04 1.44640000 9.53656459E+04 1.45200000 9.35990158E+04 1.45760000 9.18665263E+04 1.46320000 9.01676276E+04 1.46880000 8.85017781E+04 1.47440000 8.68684442E+04 1.48000000 8.52671005E+04 1.48560000 8.36972295E+04 1.49120000 8.21583216E+04 1.49680000 8.06498747E+04 1.50240000 7.91713943E+04 1.50800000 7.77223936E+04 1.51360000 7.63023929E+04 1.51920000 7.49109198E+04 1.52480000 7.35475093E+04 1.53040000 7.22117030E+04 1.53600000 7.09030498E+04 1.54160000 6.96211053E+04 1.54720000 6.83654319E+04 1.55280000 6.71355985E+04 1.55840000 6.59311807E+04 1.56400000 6.47517603E+04 1.56960000 6.35969258E+04 1.57520000 6.24662718E+04 1.58080000 6.13593988E+04 1.58640000 6.02759138E+04 1.59200000 5.92154296E+04 1.59760000 5.81775649E+04 1.60320000 5.71619440E+04 1.60880000 5.61681974E+04 1.61440000 5.51959608E+04 1.62000000 5.42448756E+04 1.62560000 5.33145889E+04 1.63120000 5.24047527E+04 1.63680000 5.15150249E+04 1.64240000 5.06450682E+04 1.64800000 4.97945506E+04 1.65360000 4.89631452E+04 1.65920000 4.81505302E+04 1.66480000 4.73563885E+04 1.67040000 4.65804080E+04 1.67600000 4.58222816E+04 1.68160000 4.50817064E+04 1.68720000 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-77.28040469 3.88240000 -77.14492032 3.88800000 -77.01145698 3.89360000 -76.87998634 3.89920000 -76.75048025 3.90480000 -76.62291191 3.91040000 -76.49725515 3.91600000 -76.37348381 3.92160000 -76.25157171 3.92720000 -76.13149269 3.93280000 -76.01322058 3.93840000 -75.89672921 3.94400000 -75.78199312 3.94960000 -75.66898826 3.95520000 -75.55769075 3.96080000 -75.44807671 3.96640000 -75.34012225 3.97200000 -75.23380349 3.97760000 -75.12909655 3.98320000 -75.02597766 3.98880000 -74.92442427 3.99440000 -74.82441459 4.00000000 -74.72592687 end lambdap2q 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) values 1.20000000 0.01522089 1.20560000 0.01519343 1.21120000 0.01516606 1.21680000 0.01513879 1.22240000 0.01511162 1.22800000 0.01508454 1.23360000 0.01505757 1.23920000 0.01503069 1.24480000 0.01500390 1.25040000 0.01497721 1.25600000 0.01495062 1.26160000 0.01492412 1.26720000 0.01489771 1.27280000 0.01487140 1.27840000 0.01484518 1.28400000 0.01481905 1.28960000 0.01479301 1.29520000 0.01476707 1.30080000 0.01474121 1.30640000 0.01471545 1.31200000 0.01468978 1.31760000 0.01466419 1.32320000 0.01463870 1.32880000 0.01461329 1.33440000 0.01458797 1.34000000 0.01456274 1.34560000 0.01453760 1.35120000 0.01451254 1.35680000 0.01448757 1.36240000 0.01446268 1.36800000 0.01443788 1.37360000 0.01441317 1.37920000 0.01438853 1.38480000 0.01436399 1.39040000 0.01433952 1.39600000 0.01431514 1.40160000 0.01429085 1.40720000 0.01426663 1.41280000 0.01424250 1.41840000 0.01421845 1.42400000 0.01419448 1.42960000 0.01417059 1.43520000 0.01414678 1.44080000 0.01412305 1.44640000 0.01409940 1.45200000 0.01407583 1.45760000 0.01405234 1.46320000 0.01402892 1.46880000 0.01400559 1.47440000 0.01398233 1.48000000 0.01395915 1.48560000 0.01393604 1.49120000 0.01391301 1.49680000 0.01389006 1.50240000 0.01386718 1.50800000 0.01384438 1.51360000 0.01382166 1.51920000 0.01379900 1.52480000 0.01377643 1.53040000 0.01375392 1.53600000 0.01373149 1.54160000 0.01370913 1.54720000 0.01368685 1.55280000 0.01366463 1.55840000 0.01364249 1.56400000 0.01362042 1.56960000 0.01359843 1.57520000 0.01357650 1.58080000 0.01355464 1.58640000 0.01353286 1.59200000 0.01351114 1.59760000 0.01348949 1.60320000 0.01346792 1.60880000 0.01344641 1.61440000 0.01342497 1.62000000 0.01340360 1.62560000 0.01338229 1.63120000 0.01336106 1.63680000 0.01333989 1.64240000 0.01331879 1.64800000 0.01329775 1.65360000 0.01327678 1.65920000 0.01325588 1.66480000 0.01323504 1.67040000 0.01321427 1.67600000 0.01319356 1.68160000 0.01317292 1.68720000 0.01315234 1.69280000 0.01313183 1.69840000 0.01311138 1.70400000 0.01309100 1.70960000 0.01307067 1.71520000 0.01305041 1.72080000 0.01303022 1.72640000 0.01301008 1.73200000 0.01299001 1.73760000 0.01297000 1.74320000 0.01295005 1.74880000 0.01293017 1.75440000 0.01291034 1.76000000 0.01289057 1.76560000 0.01287087 1.77120000 0.01285122 1.77680000 0.01283164 1.78240000 0.01281211 1.78800000 0.01279265 1.79360000 0.01277324 1.79920000 0.01275389 1.80480000 0.01273460 1.81040000 0.01271537 1.81600000 0.01269619 1.82160000 0.01267708 1.82720000 0.01265802 1.83280000 0.01263902 1.83840000 0.01262007 1.84400000 0.01260119 1.84960000 0.01258236 1.85520000 0.01256358 1.86080000 0.01254486 1.86640000 0.01252620 1.87200000 0.01250759 1.87760000 0.01248904 1.88320000 0.01247054 1.88880000 0.01245210 1.89440000 0.01243371 1.90000000 0.01241538 1.90560000 0.01239709 1.91120000 0.01237887 1.91680000 0.01236070 1.92240000 0.01234258 1.92800000 0.01232451 1.93360000 0.01230650 1.93920000 0.01228853 1.94480000 0.01227062 1.95040000 0.01225277 1.95600000 0.01223496 1.96160000 0.01221721 1.96720000 0.01219951 1.97280000 0.01218186 1.97840000 0.01216426 1.98400000 0.01214671 1.98960000 0.01212921 1.99520000 0.01211176 2.00080000 0.01209437 2.00640000 0.01207702 2.01200000 0.01205972 2.01760000 0.01204247 2.02320000 0.01202527 2.02880000 0.01200812 2.03440000 0.01199102 2.04000000 0.01197397 2.04560000 0.01195696 2.05120000 0.01194001 2.05680000 0.01192310 2.06240000 0.01190624 2.06800000 0.01188942 2.07360000 0.01187266 2.07920000 0.01185594 2.08480000 0.01183927 2.09040000 0.01182265 2.09600000 0.01180607 2.10160000 0.01178954 2.10720000 0.01177305 2.11280000 0.01175661 2.11840000 0.01174022 2.12400000 0.01172387 2.12960000 0.01170757 2.13520000 0.01169131 2.14080000 0.01167510 2.14640000 0.01165894 2.15200000 0.01164281 2.15760000 0.01162674 2.16320000 0.01161070 2.16880000 0.01159471 2.17440000 0.01157877 2.18000000 0.01156287 2.18560000 0.01154701 2.19120000 0.01153120 2.19680000 0.01151542 2.20240000 0.01149970 2.20800000 0.01148401 2.21360000 0.01146837 2.21920000 0.01145277 2.22480000 0.01143721 2.23040000 0.01142170 2.23600000 0.01140622 2.24160000 0.01139079 2.24720000 0.01137540 2.25280000 0.01136006 2.25840000 0.01134475 2.26400000 0.01132948 2.26960000 0.01131426 2.27520000 0.01129908 2.28080000 0.01128393 2.28640000 0.01126883 2.29200000 0.01125377 2.29760000 0.01123875 2.30320000 0.01122377 2.30880000 0.01120882 2.31440000 0.01119392 2.32000000 0.01117906 2.32560000 0.01116424 2.33120000 0.01114945 2.33680000 0.01113471 2.34240000 0.01112000 2.34800000 0.01110534 2.35360000 0.01109071 2.35920000 0.01107612 2.36480000 0.01106157 2.37040000 0.01104705 2.37600000 0.01103258 2.38160000 0.01101814 2.38720000 0.01100374 2.39280000 0.01098938 2.39840000 0.01097505 2.40400000 0.01096077 2.40960000 0.01094652 2.41520000 0.01093230 2.42080000 0.01091813 2.42640000 0.01090399 2.43200000 0.01088988 2.43760000 0.01087582 2.44320000 0.01086179 2.44880000 0.01084779 2.45440000 0.01083384 2.46000000 0.01081991 2.46560000 0.01080603 2.47120000 0.01079218 2.47680000 0.01077836 2.48240000 0.01076458 2.48800000 0.01075084 2.49360000 0.01073713 2.49920000 0.01072345 2.50480000 0.01070981 2.51040000 0.01069620 2.51600000 0.01068263 2.52160000 0.01066910 2.52720000 0.01065559 2.53280000 0.01064213 2.53840000 0.01062869 2.54400000 0.01061529 2.54960000 0.01060193 2.55520000 0.01058859 2.56080000 0.01057529 2.56640000 0.01056203 2.57200000 0.01054879 2.57760000 0.01053559 2.58320000 0.01052243 2.58880000 0.01050929 2.59440000 0.01049619 2.60000000 0.01048312 2.60560000 0.01047009 2.61120000 0.01045708 2.61680000 0.01044411 2.62240000 0.01043117 2.62800000 0.01041827 2.63360000 0.01040539 2.63920000 0.01039255 2.64480000 0.01037974 2.65040000 0.01036696 2.65600000 0.01035421 2.66160000 0.01034149 2.66720000 0.01032880 2.67280000 0.01031615 2.67840000 0.01030352 2.68400000 0.01029093 2.68960000 0.01027837 2.69520000 0.01026584 2.70080000 0.01025333 2.70640000 0.01024086 2.71200000 0.01022842 2.71760000 0.01021601 2.72320000 0.01020363 2.72880000 0.01019128 2.73440000 0.01017896 2.74000000 0.01016667 2.74560000 0.01015441 2.75120000 0.01014218 2.75680000 0.01012997 2.76240000 0.01011780 2.76800000 0.01010566 2.77360000 0.01009354 2.77920000 0.01008146 2.78480000 0.01006940 2.79040000 0.01005737 2.79600000 0.01004537 2.80160000 0.01003340 2.80720000 0.01002146 2.81280000 0.01000955 2.81840000 0.00999766 2.82400000 0.00998580 2.82960000 0.00997397 2.83520000 0.00996217 2.84080000 0.00995040 2.84640000 0.00993865 2.85200000 0.00992694 2.85760000 0.00991525 2.86320000 0.00990358 2.86880000 0.00989195 2.87440000 0.00988034 2.88000000 0.00986876 2.88560000 0.00985721 2.89120000 0.00984568 2.89680000 0.00983418 2.90240000 0.00982271 2.90800000 0.00981126 2.91360000 0.00979984 2.91920000 0.00978845 2.92480000 0.00977708 2.93040000 0.00976574 2.93600000 0.00975443 2.94160000 0.00974314 2.94720000 0.00973188 2.95280000 0.00972064 2.95840000 0.00970943 2.96400000 0.00969825 2.96960000 0.00968709 2.97520000 0.00967596 2.98080000 0.00966485 2.98640000 0.00965377 2.99200000 0.00964271 2.99760000 0.00963168 3.00320000 0.00962068 3.00880000 0.00960970 3.01440000 0.00959874 3.02000000 0.00958781 3.02560000 0.00957691 3.03120000 0.00956603 3.03680000 0.00955517 3.04240000 0.00954434 3.04800000 0.00953353 3.05360000 0.00952275 3.05920000 0.00951199 3.06480000 0.00950126 3.07040000 0.00949055 3.07600000 0.00947986 3.08160000 0.00946920 3.08720000 0.00945856 3.09280000 0.00944795 3.09840000 0.00943736 3.10400000 0.00942679 3.10960000 0.00941625 3.11520000 0.00940573 3.12080000 0.00939524 3.12640000 0.00938476 3.13200000 0.00937432 3.13760000 0.00936389 3.14320000 0.00935349 3.14880000 0.00934311 3.15440000 0.00933275 3.16000000 0.00932242 3.16560000 0.00931211 3.17120000 0.00930182 3.17680000 0.00929156 3.18240000 0.00928131 3.18800000 0.00927109 3.19360000 0.00926090 3.19920000 0.00925072 3.20480000 0.00924057 3.21040000 0.00923044 3.21600000 0.00922033 3.22160000 0.00921024 3.22720000 0.00920018 3.23280000 0.00919014 3.23840000 0.00918012 3.24400000 0.00917012 3.24960000 0.00916014 3.25520000 0.00915019 3.26080000 0.00914025 3.26640000 0.00913034 3.27200000 0.00912045 3.27760000 0.00911058 3.28320000 0.00910074 3.28880000 0.00909091 3.29440000 0.00908110 3.30000000 0.00907132 3.30560000 0.00906156 3.31120000 0.00905182 3.31680000 0.00904210 3.32240000 0.00903240 3.32800000 0.00902272 3.33360000 0.00901306 3.33920000 0.00900342 3.34480000 0.00899380 3.35040000 0.00898421 3.35600000 0.00897463 3.36160000 0.00896507 3.36720000 0.00895554 3.37280000 0.00894602 3.37840000 0.00893653 3.38400000 0.00892705 3.38960000 0.00891760 3.39520000 0.00890816 3.40080000 0.00889875 3.40640000 0.00888935 3.41200000 0.00887998 3.41760000 0.00887062 3.42320000 0.00886129 3.42880000 0.00885197 3.43440000 0.00884267 3.44000000 0.00883340 3.44560000 0.00882414 3.45120000 0.00881490 3.45680000 0.00880568 3.46240000 0.00879648 3.46800000 0.00878730 3.47360000 0.00877814 3.47920000 0.00876900 3.48480000 0.00875987 3.49040000 0.00875077 3.49600000 0.00874168 3.50160000 0.00873262 3.50720000 0.00872357 3.51280000 0.00871454 3.51840000 0.00870553 3.52400000 0.00869654 3.52960000 0.00868756 3.53520000 0.00867861 3.54080000 0.00866967 3.54640000 0.00866076 3.55200000 0.00865186 3.55760000 0.00864298 3.56320000 0.00863411 3.56880000 0.00862527 3.57440000 0.00861644 3.58000000 0.00860763 3.58560000 0.00859884 3.59120000 0.00859007 3.59680000 0.00858131 3.60240000 0.00857258 3.60800000 0.00856386 3.61360000 0.00855516 3.61920000 0.00854647 3.62480000 0.00853780 3.63040000 0.00852916 3.63600000 0.00852052 3.64160000 0.00851191 3.64720000 0.00850331 3.65280000 0.00849474 3.65840000 0.00848617 3.66400000 0.00847763 3.66960000 0.00846910 3.67520000 0.00846059 3.68080000 0.00845210 3.68640000 0.00844362 3.69200000 0.00843516 3.69760000 0.00842672 3.70320000 0.00841830 3.70880000 0.00840989 3.71440000 0.00840150 3.72000000 0.00839312 3.72560000 0.00838476 3.73120000 0.00837642 3.73680000 0.00836810 3.74240000 0.00835979 3.74800000 0.00835149 3.75360000 0.00834322 3.75920000 0.00833496 3.76480000 0.00832672 3.77040000 0.00831849 3.77600000 0.00831028 3.78160000 0.00830209 3.78720000 0.00829391 3.79280000 0.00828575 3.79840000 0.00827760 3.80400000 0.00826947 3.80960000 0.00826136 3.81520000 0.00825326 3.82080000 0.00824518 3.82640000 0.00823711 3.83200000 0.00822906 3.83760000 0.00822102 3.84320000 0.00821300 3.84880000 0.00820500 3.85440000 0.00819701 3.86000000 0.00818904 3.86560000 0.00818108 3.87120000 0.00817314 3.87680000 0.00816522 3.88240000 0.00815731 3.88800000 0.00814941 3.89360000 0.00814153 3.89920000 0.00813367 3.90480000 0.00812582 3.91040000 0.00811798 3.91600000 0.00811016 3.92160000 0.00810236 3.92720000 0.00809457 3.93280000 0.00808679 3.93840000 0.00807903 3.94400000 0.00807129 3.94960000 0.00806356 3.95520000 0.00805584 3.96080000 0.00804814 3.96640000 0.00804046 3.97200000 0.00803279 3.97760000 0.00802513 3.98320000 0.00801749 3.98880000 0.00800986 3.99440000 0.00800225 4.00000000 0.00799465 end abinitio poten 2 name "B2Pi" lambda 1 mult 2 type grid units bohr fit_factor 1e-8 values 2.82 109606.5872 2.84 105156.4276 2.86 100900.0087 2.88 96829.6569 2.90 92937.9812 2.92 89217.8646 2.94 85662.4550 2.96 82265.1583 2.98 79019.6274 3.00 75919.7587 3.02 72959.6789 3.04 70133.7391 3.06 67436.5088 3.08 64862.7663 3.10 62407.4922 3.12 60065.8624 3.14 57833.2402 3.16 55705.1720 3.18 53677.3793 3.20 51745.7494 3.22 49906.3386 3.24 48155.3652 3.26 46489.1931 3.28 44904.3625 3.30 43397.5391 3.32 41965.5556 3.34 40605.3789 3.36 39314.0767 3.38 38088.8522 3.40 36926.9934 3.42 35825.8900 3.44 34783.0344 3.46 33796.0079 3.48 32862.5090 3.50 31980.3174 3.52 31147.3070 3.54 30361.4396 3.56 29620.7587 3.58 28923.3906 3.60 28267.5356 3.62 27651.4700 3.64 27073.5374 3.66 26532.1520 3.68 26025.7917 3.70 25552.9975 3.72 25112.3688 3.74 24702.5631 3.76 24322.2927 3.78 23970.3228 3.80 23645.4679 3.82 23346.5922 3.84 23072.6062 3.86 22822.4646 3.88 22595.1643 3.90 22389.7431 3.92 22205.2798 3.94 22040.8893 3.96 21895.7220 3.98 21768.9649 4.00 21659.8354 4.04 21491.4938 4.08 21385.0605 4.12 21335.3456 4.16 21337.5695 4.20 21387.3305 4.24 21480.5720 4.28 21613.5549 4.32 21782.8267 4.36 21985.2008 4.40 22217.7304 4.44 22477.6857 4.48 22762.5333 4.52 23069.9159 4.56 23397.6340 4.60 23743.6276 4.64 24105.9609 4.68 24482.8063 4.72 24872.4323 4.76 25273.1915 4.80 25683.5102 4.84 26101.8835 4.88 26526.8667 4.92 26957.0692 4.96 27391.1584 5.00 27827.8536 5.04 28265.9331 5.08 28704.2237 5.12 29141.6134 5.16 29577.0485 5.20 30009.5366 5.24 30438.1482 5.28 30862.0167 5.32 31280.3416 5.36 31692.3869 5.40 32097.4814 5.44 32495.0180 5.48 32884.4517 5.52 33265.2990 5.56 33637.1357 5.60 33999.5948 5.64 34352.3629 5.68 34695.1806 5.72 35027.8372 5.76 35350.1701 5.80 35662.0625 5.84 35963.4379 5.88 36254.2622 5.92 36534.5384 5.96 36804.3044 6.00 37063.6319 6.08 37551.4064 6.16 37999.0039 6.24 38407.9414 6.32 38780.0408 6.40 39117.3506 6.48 39422.0790 6.56 39696.5278 6.64 39943.0272 6.72 40163.9107 6.80 40361.4223 6.88 40537.7347 6.96 40694.8977 7.04 40834.8291 7.12 40959.3059 7.20 41069.9588 7.28 41168.2753 7.36 41255.6040 7.44 41333.1619 7.52 41402.0422 7.60 41463.2243 7.68 41517.5837 7.76 41565.9018 7.84 41608.8726 7.92 41647.1139 8.00 41681.1721 8.16 41738.6400 8.32 41784.5235 8.48 41821.3567 8.64 41851.1007 8.80 41875.2576 8.96 41894.9763 9.12 41911.1300 9.28 41924.3978 9.44 41935.2974 9.60 41944.2488 9.76 41951.6015 9.92 41957.6344 10.08 41962.6373 10.24 41966.7185 10.40 41970.0198 10.56 41972.7449 10.72 41974.9688 10.88 41976.7750 11.04 41978.2413 11.20 41979.4165 11.36 41980.3698 11.52 41981.1405 11.68 41981.7637 11.84 41982.2617 12.00 41982.6677 end abinitio spin-orbit-x 2 2 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr -i -i factor i (0, 1 or i) fit_factor 1e-8 values 2.82 -12.645888 2.84 -12.474509 2.86 -12.324949 2.88 -12.196823 2.90 -12.089740 2.92 -12.003302 2.94 -11.937103 2.96 -11.890730 2.98 -11.863764 3.00 -11.855583 3.02 -11.866144 3.04 -11.894521 3.06 -11.940807 3.08 -12.004262 3.10 -12.084402 3.12 -12.180740 3.14 -12.292762 3.16 -12.419947 3.18 -12.561643 3.20 -12.717338 3.22 -12.886715 3.24 -13.069163 3.26 -13.264043 3.28 -13.471276 3.30 -13.690802 3.32 -13.923098 3.34 -14.168883 3.36 -14.428472 3.38 -14.702946 3.40 -14.992489 3.42 -15.296894 3.44 -15.616227 3.46 -15.949397 3.48 -16.296819 3.50 -16.657674 3.52 -17.031968 3.54 -17.419415 3.56 -17.819795 3.58 -18.233135 3.60 -18.659220 3.62 -19.097696 3.64 -19.549306 3.66 -20.013665 3.68 -20.490813 3.70 -20.980895 3.72 -21.483941 3.74 -22.000136 3.76 -22.529622 3.78 -23.072436 3.80 -23.629097 3.82 -24.199745 3.84 -24.784527 3.86 -25.383629 3.88 -25.997630 3.90 -26.627328 3.92 -27.271907 3.94 -27.932367 3.96 -28.609124 3.98 -29.302203 4.00 -30.012734 4.04 -31.487016 4.08 -33.035530 4.12 -34.662165 4.16 -36.371313 4.20 -38.167072 4.24 -40.053461 4.28 -42.033977 4.32 -44.112304 4.36 -46.291109 4.40 -48.571942 4.44 -50.955799 4.48 -53.442087 4.52 -56.028400 4.56 -58.711223 4.60 -61.484394 4.64 -64.340135 4.68 -67.269144 4.72 -70.259318 4.76 -73.297380 4.80 -76.367986 4.84 -79.455524 4.88 -82.542377 4.92 -85.612081 4.96 -88.648862 5.00 -91.633949 5.04 -94.551534 5.08 -97.388295 5.12 -100.131100 5.16 -102.768048 5.20 -105.291062 5.24 -107.691465 5.28 -109.963688 5.32 -112.103243 5.36 -114.107082 5.40 -115.973686 5.44 -117.702393 5.48 -119.293787 5.52 -120.749449 5.56 -122.071390 5.60 -123.261935 5.64 -124.325161 5.68 -125.264201 5.72 -126.083391 5.76 -126.787161 5.80 -127.380188 5.84 -127.867422 5.88 -128.254122 5.92 -128.547746 5.96 -128.749262 6.00 -128.866649 6.08 -128.871623 6.16 -128.608726 6.24 -128.123858 6.32 -127.462450 6.40 -126.667690 6.48 -125.779519 6.56 -124.834572 6.64 -123.864682 6.72 -122.896978 6.80 -121.952277 6.88 -121.051886 6.96 -120.207400 7.04 -119.427378 7.12 -118.719300 7.20 -118.085350 7.28 -117.525160 7.36 -117.036868 7.44 -116.616637 7.52 -116.258712 7.60 -115.958736 7.68 -115.709035 7.76 -115.504229 7.84 -115.336684 7.92 -115.197348 8.00 -115.083984 8.16 -114.912255 8.32 -114.782550 8.48 -114.674635 8.64 -114.577666 8.80 -114.484288 8.96 -114.399603 9.12 -114.325926 9.28 -114.265782 9.44 -114.220734 9.60 -114.188369 9.76 -114.150291 9.92 -114.132037 10.08 -114.112369 10.24 -114.092340 10.40 -114.079925 10.56 -114.064232 10.72 -114.050666 10.88 -114.038392 11.04 -114.026161 11.20 -114.014534 11.36 -114.003631 11.52 -113.993987 11.68 -113.985494 11.84 -113.977233 12.00 -113.966923 end spin-orbit-x 1 20 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr -i -i factor 0 (i) (0, 1 or i) values 2.82 -7.980470 2.84 -8.152363 2.86 -8.329797 2.88 -8.512807 2.90 -8.701440 2.92 -8.895743 2.94 -9.095772 2.96 -9.301587 2.98 -9.513253 3.00 -9.730837 3.02 -9.954416 3.04 -10.184023 3.06 -10.419827 3.08 -10.661868 3.10 -10.910243 3.12 -11.165041 3.14 -11.426364 3.16 -11.694299 3.18 -11.968935 3.20 -12.250439 3.22 -12.538880 3.24 -12.834307 3.26 -13.136883 3.28 -13.446446 3.30 -13.763114 3.32 -14.086652 3.34 -14.416804 3.36 -14.753622 3.38 -15.096888 3.40 -15.446714 3.42 -15.803291 3.44 -16.166822 3.46 -16.537752 3.48 -16.916079 3.50 -17.302114 3.52 -17.696050 3.54 -18.098016 3.56 -18.508213 3.58 -18.926736 3.60 -19.353768 3.62 -19.789415 3.64 -20.233789 3.66 -20.687013 3.68 -21.149187 3.70 -21.620388 3.72 -22.100712 3.74 -22.590211 3.76 -23.088943 3.78 -23.596953 3.80 -24.114281 3.82 -24.640942 3.84 -25.176923 3.86 -25.722214 3.88 -26.276754 3.90 -26.840522 3.92 -27.413369 3.94 -27.995221 3.96 -28.585927 3.98 -29.185321 4.00 -29.793190 4.04 -31.033359 4.08 -32.304048 4.12 -33.602207 4.16 -34.923917 4.20 -36.264513 4.24 -37.618356 4.28 -38.978847 4.32 -40.338325 4.36 -41.688107 4.40 -43.018552 4.44 -44.318706 4.48 -45.577244 4.52 -46.781963 4.56 -47.920157 4.60 -48.978978 4.64 -49.945801 4.68 -50.808426 4.72 -51.555690 4.76 -52.177643 4.80 -52.665960 4.84 -53.014477 4.88 -53.219019 4.92 -53.277746 4.96 -53.190396 5.00 -52.960499 5.04 -52.592718 5.08 -52.093153 5.12 -51.469475 5.16 -50.731855 5.20 -49.889642 5.24 -48.953638 5.28 -47.934421 5.32 -46.842896 5.36 -45.689544 5.40 -44.484564 5.44 -43.237695 5.48 -41.957893 5.52 -40.653596 5.56 -39.332564 5.60 -38.002040 5.64 -36.668110 5.68 -35.336858 5.72 -34.013189 5.76 -32.701640 5.80 -31.406720 5.84 -30.131629 5.88 -28.879575 5.92 -27.653269 5.96 -26.455093 6.00 -25.286798 6.08 -23.046522 6.16 -20.942454 6.24 -18.978726 6.32 -17.160752 6.40 -15.485674 6.48 -13.951343 6.56 -12.552721 6.64 -11.283654 6.72 -10.136852 6.80 -9.104539 6.88 -8.177647 6.96 -7.347786 7.04 -6.606659 7.12 -5.945370 7.20 -5.356249 7.28 -4.831835 7.36 -4.365292 7.44 -3.950161 7.52 -3.580763 7.60 -3.251840 7.68 -2.958918 7.76 -2.697764 7.84 -2.465038 7.92 -2.256962 8.00 -2.070922 8.16 -1.756049 8.32 -1.502903 8.48 -1.297018 8.64 -1.130970 8.80 -0.992885 8.96 -0.877376 9.12 -0.779014 9.28 -0.693592 9.44 -0.618152 9.60 -0.551088 9.76 -0.493346 9.92 -0.443733 10.08 -0.402700 10.24 -0.367241 10.40 -0.336727 10.56 -0.310742 10.72 -0.287376 10.88 -0.266468 11.04 -0.248367 11.20 -0.232159 11.36 -0.217491 11.52 -0.203650 11.68 -0.191004 11.84 -0.179943 12.00 -0.169729 end abinitio spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr factor -1.0 (0, 1 or i) values 2.82 -132.275613 2.84 -132.706798 2.86 -133.129009 2.88 -133.542079 2.90 -133.945852 2.92 -134.340187 2.94 -134.724952 2.96 -135.100030 2.98 -135.465310 3.00 -135.820691 3.02 -136.166085 3.04 -136.501404 3.06 -136.826573 3.08 -137.141516 3.10 -137.446168 3.12 -137.740457 3.14 -138.024319 3.16 -138.297668 3.18 -138.560441 3.20 -138.812564 3.22 -139.053910 3.24 -139.284318 3.26 -139.503696 3.28 -139.711711 3.30 -139.908237 3.32 -140.092966 3.34 -140.265709 3.36 -140.426472 3.38 -140.575233 3.40 -140.712106 3.42 -140.837194 3.44 -140.950568 3.46 -141.052245 3.48 -141.142203 3.50 -141.220387 3.52 -141.286707 3.54 -141.341085 3.56 -141.383385 3.58 -141.413477 3.60 -141.431201 3.62 -141.436399 3.64 -141.428891 3.66 -141.408468 3.68 -141.374919 3.70 -141.328019 3.72 -141.267514 3.74 -141.193145 3.76 -141.104631 3.78 -141.001667 3.80 -140.883938 3.82 -140.751107 3.84 -140.602818 3.86 -140.438699 3.88 -140.258353 3.90 -140.061365 3.92 -139.847318 3.94 -139.615751 3.96 -139.366210 3.98 -139.098211 4.00 -138.811246 4.04 -138.178371 4.08 -137.463338 4.12 -136.661749 4.16 -135.769103 4.20 -134.780944 4.24 -133.692943 4.28 -132.501058 4.32 -131.201691 4.36 -129.791905 4.40 -128.269907 4.44 -126.634179 4.48 -124.885139 4.52 -123.024773 4.56 -121.056575 4.60 -118.985932 4.64 -116.820167 4.68 -114.568563 4.72 -112.242291 4.76 -109.854209 4.80 -107.418628 4.84 -104.950975 4.88 -102.467370 4.92 -99.984152 4.96 -97.517312 5.00 -95.082639 5.04 -92.694536 5.08 -90.366116 5.12 -88.108900 5.16 -85.932838 5.20 -83.845617 5.24 -81.853520 5.28 -79.960929 5.32 -78.170601 5.36 -76.483809 5.40 -74.900503 5.44 -73.419508 5.48 -72.038692 5.52 -70.755153 5.56 -69.565378 5.60 -68.465391 5.64 -67.450873 5.68 -66.517288 5.72 -65.659975 5.76 -64.874235 5.80 -64.155386 5.84 -63.498840 5.88 -62.900130 5.92 -62.354943 5.96 -61.859136 6.00 -61.408784 6.08 -60.629778 6.16 -59.990789 6.24 -59.467753 6.32 -59.041264 6.40 -58.693723 6.48 -58.410726 6.56 -58.180321 6.64 -57.992650 6.72 -57.839655 6.80 -57.714747 6.88 -57.612601 6.96 -57.528889 7.04 -57.460122 7.12 -57.403498 7.20 -57.356745 7.28 -57.318037 7.36 -57.285900 7.44 -57.259141 7.52 -57.236790 7.60 -57.218093 7.68 -57.202404 7.76 -57.189202 7.84 -57.178079 7.92 -57.168687 8.00 -57.160736 8.16 -57.148304 8.32 -57.139365 8.48 -57.132964 8.64 -57.128394 8.80 -57.125147 8.96 -57.122873 9.12 -57.121317 9.28 -57.120284 9.44 -57.119677 9.60 -57.119645 9.76 -57.113891 9.92 -57.113511 10.08 -57.113270 10.24 -57.113148 10.40 -57.113090 10.56 -57.113081 10.72 -57.113130 10.88 -57.113258 11.04 -57.113423 11.20 -57.113599 11.36 -57.113795 11.52 -57.114472 11.68 -57.114548 11.84 -57.114594 12.00 -57.115047 end dipole 1 1 name "" spin 0.5 0.5 lambda 1 1 spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid Values 1.20000000 1.71798799 1.20560000 1.69170359 1.21120000 1.66547595 1.21680000 1.63931059 1.22240000 1.61321284 1.22800000 1.58718795 1.23360000 1.56124102 1.23920000 1.53537701 1.24480000 1.50960077 1.25040000 1.48391699 1.25600000 1.45833024 1.26160000 1.43284495 1.26720000 1.40746540 1.27280000 1.38219573 1.27840000 1.35703996 1.28400000 1.33200194 1.28960000 1.30708539 1.29520000 1.28229390 1.30080000 1.25763088 1.30640000 1.23309963 1.31200000 1.20870329 1.31760000 1.18444486 1.32320000 1.16032719 1.32880000 1.13635299 1.33440000 1.11252482 1.34000000 1.08884510 1.34560000 1.06531611 1.35120000 1.04193998 1.35680000 1.01871871 1.36240000 0.99565414 1.36800000 0.97274799 1.37360000 0.95000182 1.37920000 0.92741708 1.38480000 0.90499505 1.39040000 0.88273691 1.39600000 0.86064367 1.40160000 0.83871624 1.40720000 0.81695538 1.41280000 0.79536173 1.41840000 0.77393581 1.42400000 0.75267800 1.42960000 0.73158857 1.43520000 0.71066767 1.44080000 0.68991532 1.44640000 0.66933145 1.45200000 0.64891584 1.45760000 0.62866820 1.46320000 0.60858811 1.46880000 0.58867505 1.47440000 0.56892840 1.48000000 0.54934743 1.48560000 0.52993132 1.49120000 0.51067918 1.49680000 0.49159000 1.50240000 0.47266268 1.50800000 0.45389607 1.51360000 0.43528891 1.51920000 0.41683986 1.52480000 0.39854752 1.53040000 0.38041042 1.53600000 0.36242702 1.54160000 0.34459570 1.54720000 0.32691480 1.55280000 0.30938258 1.55840000 0.29199727 1.56400000 0.27475703 1.56960000 0.25765997 1.57520000 0.24070418 1.58080000 0.22388767 1.58640000 0.20720845 1.59200000 0.19066447 1.59760000 0.17425366 1.60320000 0.15797391 1.60880000 0.14182310 1.61440000 0.12579908 1.62000000 0.10989967 1.62560000 0.09412270 1.63120000 0.07846596 1.63680000 0.06292725 1.64240000 0.04750436 1.64800000 0.03219506 1.65360000 0.01699714 1.65920000 0.00190838 1.66480000 -0.01307342 1.67040000 -0.02795048 1.67600000 -0.04272499 1.68160000 -0.05739913 1.68720000 -0.07197506 1.69280000 -0.08645494 1.69840000 -0.10084089 1.70400000 -0.11513501 1.70960000 -0.12933939 1.71520000 -0.14345608 1.72080000 -0.15748711 1.72640000 -0.17143446 1.73200000 -0.18530010 1.73760000 -0.19908596 1.74320000 -0.21279391 1.74880000 -0.22642582 1.75440000 -0.23998348 1.76000000 -0.25346867 1.76560000 -0.26688311 1.77120000 -0.28022848 1.77680000 -0.29350640 1.78240000 -0.30671848 1.78800000 -0.31986624 1.79360000 -0.33295117 1.79920000 -0.34597471 1.80480000 -0.35893824 1.81040000 -0.37184309 1.81600000 -0.38469055 1.82160000 -0.39748183 1.82720000 -0.41021811 1.83280000 -0.42290051 1.83840000 -0.43553008 1.84400000 -0.44810782 1.84960000 -0.46063469 1.85520000 -0.47311157 1.86080000 -0.48553930 1.86640000 -0.49791864 1.87200000 -0.51025033 1.87760000 -0.52253502 1.88320000 -0.53477332 1.88880000 -0.54696577 1.89440000 -0.55911287 1.90000000 -0.57121505 1.90560000 -0.58327268 1.91120000 -0.59528610 1.91680000 -0.60725556 1.92240000 -0.61918128 1.92800000 -0.63106341 1.93360000 -0.64290207 1.93920000 -0.65469729 1.94480000 -0.66644908 1.95040000 -0.67815738 1.95600000 -0.68982208 1.96160000 -0.70144303 1.96720000 -0.71302002 1.97280000 -0.72455279 1.97840000 -0.73604105 1.98400000 -0.74748443 1.98960000 -0.75888255 1.99520000 -0.77023496 2.00080000 -0.78154118 2.00640000 -0.79280067 2.01200000 -0.80401286 2.01760000 -0.81517714 2.02320000 -0.82629286 2.02880000 -0.83735933 2.03440000 -0.84837581 2.04000000 -0.85934153 2.04560000 -0.87025571 2.05120000 -0.88111749 2.05680000 -0.89192601 2.06240000 -0.90268037 2.06800000 -0.91337963 2.07360000 -0.92402283 2.07920000 -0.93460898 2.08480000 -0.94513706 2.09040000 -0.95560602 2.09600000 -0.96601480 2.10160000 -0.97636230 2.10720000 -0.98664741 2.11280000 -0.99686898 2.11840000 -1.00702587 2.12400000 -1.01711688 2.12960000 -1.02714083 2.13520000 -1.03709651 2.14080000 -1.04698269 2.14640000 -1.05679812 2.15200000 -1.06654156 2.15760000 -1.07621173 2.16320000 -1.08580736 2.16880000 -1.09532716 2.17440000 -1.10476984 2.18000000 -1.11413409 2.18560000 -1.12341860 2.19120000 -1.13262205 2.19680000 -1.14174313 2.20240000 -1.15078052 2.20800000 -1.15973289 2.21360000 -1.16859890 2.21920000 -1.17737724 2.22480000 -1.18606658 2.23040000 -1.19466560 2.23600000 -1.20317296 2.24160000 -1.21158736 2.24720000 -1.21990749 2.25280000 -1.22813202 2.25840000 -1.23625967 2.26400000 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3.68640000 0.23791318 3.69200000 0.23820804 3.69760000 0.23849874 3.70320000 0.23878534 3.70880000 0.23906786 3.71440000 0.23934634 3.72000000 0.23962082 3.72560000 0.23989134 3.73120000 0.24015793 3.73680000 0.24042064 3.74240000 0.24067951 3.74800000 0.24093456 3.75360000 0.24118585 3.75920000 0.24143340 3.76480000 0.24167726 3.77040000 0.24191747 3.77600000 0.24215406 3.78160000 0.24238708 3.78720000 0.24261656 3.79280000 0.24284254 3.79840000 0.24306506 3.80400000 0.24328416 3.80960000 0.24349987 3.81520000 0.24371225 3.82080000 0.24392132 3.82640000 0.24412712 3.83200000 0.24432969 3.83760000 0.24452907 3.84320000 0.24472530 3.84880000 0.24491842 3.85440000 0.24510846 3.86000000 0.24529546 3.86560000 0.24547946 3.87120000 0.24566050 3.87680000 0.24583861 3.88240000 0.24601383 3.88800000 0.24618621 3.89360000 0.24635576 3.89920000 0.24652254 3.90480000 0.24668657 3.91040000 0.24684789 3.91600000 0.24700655 3.92160000 0.24716257 3.92720000 0.24731598 3.93280000 0.24746684 3.93840000 0.24761516 3.94400000 0.24776099 3.94960000 0.24790435 3.95520000 0.24804529 3.96080000 0.24818383 3.96640000 0.24832001 3.97200000 0.24845386 3.97760000 0.24858542 3.98320000 0.24871472 3.98880000 0.24884179 3.99440000 0.24896666 4.00000000 0.24908936 end dipole 3 3 name "" spin 1.5 1.5 lambda 1 1 type grid units cm-1 factor 1.0 (0, 1 or i) values 1.20000000 2.04378931 1.20560000 2.04185644 1.21120000 2.03970391 1.21680000 2.03733142 1.22240000 2.03473883 1.22800000 2.03192612 1.23360000 2.02889340 1.23920000 2.02564091 1.24480000 2.02216905 1.25040000 2.01847831 1.25600000 2.01456935 1.26160000 2.01044294 1.26720000 2.00609995 1.27280000 2.00154141 1.27840000 1.99676846 1.28400000 1.99178233 1.28960000 1.98658439 1.29520000 1.98117612 1.30080000 1.97555907 1.30640000 1.96973494 1.31200000 1.96370547 1.31760000 1.95747254 1.32320000 1.95103808 1.32880000 1.94440413 1.33440000 1.93757277 1.34000000 1.93054619 1.34560000 1.92332661 1.35120000 1.91591632 1.35680000 1.90831768 1.36240000 1.90053307 1.36800000 1.89256492 1.37360000 1.88441570 1.37920000 1.87608792 1.38480000 1.86758408 1.39040000 1.85890673 1.39600000 1.85005842 1.40160000 1.84104169 1.40720000 1.83185912 1.41280000 1.82251325 1.41840000 1.81300661 1.42400000 1.80334174 1.42960000 1.79352115 1.43520000 1.78354730 1.44080000 1.77342266 1.44640000 1.76314964 1.45200000 1.75273062 1.45760000 1.74216795 1.46320000 1.73146390 1.46880000 1.72062073 1.47440000 1.70964064 1.48000000 1.69852576 1.48560000 1.68727819 1.49120000 1.67589994 1.49680000 1.66439300 1.50240000 1.65275926 1.50800000 1.64100059 1.51360000 1.62911875 1.51920000 1.61711549 1.52480000 1.60499247 1.53040000 1.59275128 1.53600000 1.58039347 1.54160000 1.56792053 1.54720000 1.55533388 1.55280000 1.54263489 1.55840000 1.52982487 1.56400000 1.51690510 1.56960000 1.50387678 1.57520000 1.49074108 1.58080000 1.47749914 1.58640000 1.46415203 1.59200000 1.45070081 1.59760000 1.43714648 1.60320000 1.42349004 1.60880000 1.40973244 1.61440000 1.39587462 1.62000000 1.38191750 1.62560000 1.36786200 1.63120000 1.35370899 1.63680000 1.33945939 1.64240000 1.32511406 1.64800000 1.31067392 1.65360000 1.29613985 1.65920000 1.28151276 1.66480000 1.26679358 1.67040000 1.25198325 1.67600000 1.23708273 1.68160000 1.22209301 1.68720000 1.20701511 1.69280000 1.19185008 1.69840000 1.17659899 1.70400000 1.16126297 1.70960000 1.14584318 1.71520000 1.13034081 1.72080000 1.11475712 1.72640000 1.09909340 1.73200000 1.08335097 1.73760000 1.06753123 1.74320000 1.05163561 1.74880000 1.03566560 1.75440000 1.01962272 1.76000000 1.00350857 1.76560000 0.98732478 1.77120000 0.97107304 1.77680000 0.95475507 1.78240000 0.93837266 1.78800000 0.92192763 1.79360000 0.90542187 1.79920000 0.88885728 1.80480000 0.87223583 1.81040000 0.85555951 1.81600000 0.83883037 1.82160000 0.82205047 1.82720000 0.80522193 1.83280000 0.78834687 1.83840000 0.77142745 1.84400000 0.75446588 1.84960000 0.73746434 1.85520000 0.72042508 1.86080000 0.70335033 1.86640000 0.68624234 1.87200000 0.66910339 1.87760000 0.65193574 1.88320000 0.63474166 1.88880000 0.61752342 1.89440000 0.60028331 1.90000000 0.58302357 1.90560000 0.56574648 1.91120000 0.54845427 1.91680000 0.53114917 1.92240000 0.51383341 1.92800000 0.49650919 1.93360000 0.47917868 1.93920000 0.46184403 1.94480000 0.44450740 1.95040000 0.42717088 1.95600000 0.40983657 1.96160000 0.39250653 1.96720000 0.37518278 1.97280000 0.35786734 1.97840000 0.34056218 1.98400000 0.32326925 1.98960000 0.30599048 1.99520000 0.28872777 2.00080000 0.27148298 2.00640000 0.25425797 2.01200000 0.23705455 2.01760000 0.21987453 2.02320000 0.20271968 2.02880000 0.18559178 2.03440000 0.16849255 2.04000000 0.15142374 2.04560000 0.13438706 2.05120000 0.11738421 2.05680000 0.10041691 2.06240000 0.08348683 2.06800000 0.06659569 2.07360000 0.04974516 2.07920000 0.03293696 2.08480000 0.01617279 2.09040000 -0.00054564 2.09600000 -0.01721659 2.10160000 -0.03383832 2.10720000 -0.05040906 2.11280000 -0.06692701 2.11840000 -0.08339037 2.12400000 -0.09979729 2.12960000 -0.11614590 2.13520000 -0.13243427 2.14080000 -0.14866047 2.14640000 -0.16482251 2.15200000 -0.18091836 2.15760000 -0.19694594 2.16320000 -0.21290313 2.16880000 -0.22878777 2.17440000 -0.24459763 2.18000000 -0.26033044 2.18560000 -0.27598389 2.19120000 -0.29155559 2.19680000 -0.30704311 2.20240000 -0.32244395 2.20800000 -0.33775559 2.21360000 -0.35297540 2.21920000 -0.36810075 2.22480000 -0.38312891 2.23040000 -0.39805711 2.23600000 -0.41288254 2.24160000 -0.42760232 2.24720000 -0.44221351 2.25280000 -0.45671314 2.25840000 -0.47109818 2.26400000 -0.48536555 2.26960000 -0.49951214 2.27520000 -0.51353479 2.28080000 -0.52743028 2.28640000 -0.54119540 2.29200000 -0.55482686 2.29760000 -0.56832136 2.30320000 -0.58167557 2.30880000 -0.59488615 2.31440000 -0.60794973 2.32000000 -0.62086291 2.32560000 -0.63362230 2.33120000 -0.64622450 2.33680000 -0.65866610 2.34240000 -0.67094369 2.34800000 -0.68305387 2.35360000 -0.69499326 2.35920000 -0.70675847 2.36480000 -0.71834617 2.37040000 -0.72975301 2.37600000 -0.74097569 2.38160000 -0.75201096 2.38720000 -0.76285558 2.39280000 -0.77350636 2.39840000 -0.78396018 2.40400000 -0.79421394 2.40960000 -0.80426463 2.41520000 -0.81410927 2.42080000 -0.82374497 2.42640000 -0.83316889 2.43200000 -0.84237830 2.43760000 -0.85137050 2.44320000 -0.86014292 2.44880000 -0.86869303 2.45440000 -0.87701844 2.46000000 -0.88511682 2.46560000 -0.89298595 2.47120000 -0.90062370 2.47680000 -0.90802805 2.48240000 -0.91519711 2.48800000 -0.92212905 2.49360000 -0.92882221 2.49920000 -0.93527499 2.50480000 -0.94148595 2.51040000 -0.94745375 2.51600000 -0.95317717 2.52160000 -0.95865511 2.52720000 -0.96388661 2.53280000 -0.96887083 2.53840000 -0.97360703 2.54400000 -0.97809464 2.54960000 -0.98233320 2.55520000 -0.98632235 2.56080000 -0.99006192 2.56640000 -0.99355180 2.57200000 -0.99679207 2.57760000 -0.99978289 2.58320000 -1.00252459 2.58880000 -1.00501759 2.59440000 -1.00726246 2.60000000 -1.00925989 2.60560000 -1.01101070 2.61120000 -1.01251581 2.61680000 -1.01377630 2.62240000 -1.01479333 2.62800000 -1.01556820 2.63360000 -1.01610233 2.63920000 -1.01639725 2.64480000 -1.01645459 2.65040000 -1.01627611 2.65600000 -1.01586365 2.66160000 -1.01521919 2.66720000 -1.01434477 2.67280000 -1.01324257 2.67840000 -1.01191484 2.68400000 -1.01036393 2.68960000 -1.00859229 2.69520000 -1.00660243 2.70080000 -1.00439698 2.70640000 -1.00197862 2.71200000 -0.99935013 2.71760000 -0.99651435 2.72320000 -0.99347418 2.72880000 -0.99023262 2.73440000 -0.98679271 2.74000000 -0.98315754 2.74560000 -0.97933029 2.75120000 -0.97531416 2.75680000 -0.97111242 2.76240000 -0.96672838 2.76800000 -0.96216539 2.77360000 -0.95742684 2.77920000 -0.95251615 2.78480000 -0.94743679 2.79040000 -0.94219224 2.79600000 -0.93678602 2.80160000 -0.93122165 2.80720000 -0.92550268 2.81280000 -0.91963270 2.81840000 -0.91361527 2.82400000 -0.90745399 2.82960000 -0.90115244 2.83520000 -0.89471423 2.84080000 -0.88814296 2.84640000 -0.88144222 2.85200000 -0.87461560 2.85760000 -0.86766668 2.86320000 -0.86059903 2.86880000 -0.85341620 2.87440000 -0.84612174 2.88000000 -0.83871917 2.88560000 -0.83121198 2.89120000 -0.82360366 2.89680000 -0.81589767 2.90240000 -0.80809741 2.90800000 -0.80020631 2.91360000 -0.79222771 2.91920000 -0.78416495 2.92480000 -0.77602134 2.93040000 -0.76780013 2.93600000 -0.75950456 2.94160000 -0.75113781 2.94720000 -0.74270303 2.95280000 -0.73420333 2.95840000 -0.72564176 2.96400000 -0.71702137 2.96960000 -0.70834511 2.97520000 -0.69961593 2.98080000 -0.69083671 2.98640000 -0.68201029 2.99200000 -0.67313947 2.99760000 -0.66422699 3.00320000 -0.65527556 3.00880000 -0.64628781 3.01440000 -0.63726636 3.02000000 -0.62821376 3.02560000 -0.61913250 3.03120000 -0.61002506 3.03680000 -0.60089382 3.04240000 -0.59174115 3.04800000 -0.58256935 3.05360000 -0.57338069 3.05920000 -0.56417738 3.06480000 -0.55496157 3.07040000 -0.54573538 3.07600000 -0.53650088 3.08160000 -0.52726009 3.08720000 -0.51801498 3.09280000 -0.50876747 3.09840000 -0.49951944 3.10400000 -0.49027273 3.10960000 -0.48102913 3.11520000 -0.47179037 3.12080000 -0.46255817 3.12640000 -0.45333418 3.13200000 -0.44412002 3.13760000 -0.43491725 3.14320000 -0.42572742 3.14880000 -0.41655201 3.15440000 -0.40739247 3.16000000 -0.39825022 3.16560000 -0.38912663 3.17120000 -0.38002305 3.17680000 -0.37094076 3.18240000 -0.36188104 3.18800000 -0.35284511 3.19360000 -0.34383416 3.19920000 -0.33484936 3.20480000 -0.32589183 3.21040000 -0.31696267 3.21600000 -0.30806293 3.22160000 -0.29919365 3.22720000 -0.29035583 3.23280000 -0.28155044 3.23840000 -0.27277842 3.24400000 -0.26404069 3.24960000 -0.25533812 3.25520000 -0.24667157 3.26080000 -0.23804189 3.26640000 -0.22944987 3.27200000 -0.22089629 3.27760000 -0.21238192 3.28320000 -0.20390747 3.28880000 -0.19547367 3.29440000 -0.18708119 3.30000000 -0.17873070 3.30560000 -0.17042283 3.31120000 -0.16215822 3.31680000 -0.15393745 3.32240000 -0.14576110 3.32800000 -0.13762973 3.33360000 -0.12954389 3.33920000 -0.12150408 3.34480000 -0.11351082 3.35040000 -0.10556458 3.35600000 -0.09766582 3.36160000 -0.08981500 3.36720000 -0.08201255 3.37280000 -0.07425887 3.37840000 -0.06655436 3.38400000 -0.05889941 3.38960000 -0.05129438 3.39520000 -0.04373962 3.40080000 -0.03623546 3.40640000 -0.02878223 3.41200000 -0.02138022 3.41760000 -0.01402973 3.42320000 -0.00673103 3.42880000 0.00051561 3.43440000 0.00770994 3.44000000 0.01485174 3.44560000 0.02194077 3.45120000 0.02897683 3.45680000 0.03595971 3.46240000 0.04288925 3.46800000 0.04976525 3.47360000 0.05658757 3.47920000 0.06335606 3.48480000 0.07007058 3.49040000 0.07673100 3.49600000 0.08333721 3.50160000 0.08988912 3.50720000 0.09638662 3.51280000 0.10282964 3.51840000 0.10921811 3.52400000 0.11555198 3.52960000 0.12183118 3.53520000 0.12805569 3.54080000 0.13422548 3.54640000 0.14034053 3.55200000 0.14640082 3.55760000 0.15240638 3.56320000 0.15835719 3.56880000 0.16425330 3.57440000 0.17009472 3.58000000 0.17588149 3.58560000 0.18161367 3.59120000 0.18729131 3.59680000 0.19291448 3.60240000 0.19848326 3.60800000 0.20399772 3.61360000 0.20945795 3.61920000 0.21486407 3.62480000 0.22021618 3.63040000 0.22551439 3.63600000 0.23075882 3.64160000 0.23594962 3.64720000 0.24108691 3.65280000 0.24617086 3.65840000 0.25120160 3.66400000 0.25617931 3.66960000 0.26110415 3.67520000 0.26597629 3.68080000 0.27079593 3.68640000 0.27556324 3.69200000 0.28027843 3.69760000 0.28494170 3.70320000 0.28955326 3.70880000 0.29411331 3.71440000 0.29862209 3.72000000 0.30307982 3.72560000 0.30748673 3.73120000 0.31184306 3.73680000 0.31614905 3.74240000 0.32040496 3.74800000 0.32461103 3.75360000 0.32876754 3.75920000 0.33287473 3.76480000 0.33693288 3.77040000 0.34094227 3.77600000 0.34490317 3.78160000 0.34881587 3.78720000 0.35268065 3.79280000 0.35649781 3.79840000 0.36026764 3.80400000 0.36399044 3.80960000 0.36766652 3.81520000 0.37129617 3.82080000 0.37487972 3.82640000 0.37841748 3.83200000 0.38190976 3.83760000 0.38535688 3.84320000 0.38875918 3.84880000 0.39211696 3.85440000 0.39543058 3.86000000 0.39870034 3.86560000 0.40192660 3.87120000 0.40510968 3.87680000 0.40824994 3.88240000 0.41134769 3.88800000 0.41440330 3.89360000 0.41741711 3.89920000 0.42038946 3.90480000 0.42332070 3.91040000 0.42621119 3.91600000 0.42906127 3.92160000 0.43187130 3.92720000 0.43464163 3.93280000 0.43737263 3.93840000 0.44006463 3.94400000 0.44271802 3.94960000 0.44533313 3.95520000 0.44791034 3.96080000 0.45045000 3.96640000 0.45295247 3.97200000 0.45541811 3.97760000 0.45784729 3.98320000 0.46024037 3.98880000 0.46259771 3.99440000 0.46491966 4.00000000 0.46720660 end INTENSITY off absorption thresh_intes 1e-55 thresh_line 1e-55 thresh_dipole 1e-8 temperature 5000.0 qstat 497144. nspin 0.5 0.0 selection (rules) 1 1 linelist PS_5Z_3state_f21_DM-07_25K_37K J, 0.5, 320.5 freq-window 0.0, 37000 energy low -0.001, 25000.0, upper -0.00, 37000 END (01: check) (02: vary B1) (03: weights are gradually reducing) (04: add SO 11) (05: experimentally derived values with constants from 88KaHiOh.PS.pdf and 99KlKlWi.PS.pdf reconstructed by PGOPHER) (REAL: starting from scratch, fiting to B0) (17: abinitio PEC and SO added and morphig for SO) (18: B0 included in fit from spin-orbit, Re included in fit from poten section, J increased to 19.5) (20: J increased to 29.5, parameters copied from PS_REAL18.out) (21: B1 introduced into fit from s-o section) (22: J increased to 39.5, parameters copied from PS_REAL21.out) (23: B2 introduced in spin orbit) (26L: introduce lambda doubling object) (27L: lambda doubling B0 parameter will be fit to) (29L: B1 introduced to fit in lambda doubling section) (30L: sinc-methpd, vmax=83, npoints=501) FITTING off JLIST 0.5 - 1.5 ( J values ) itmax 0 ( Number of it-rations for the fitting procedure, itmax = 0 means no fit, only one straight through calculation) fit_factor 1e6 ( weight which is applied to the exp. energies ) lock 5000. ( automatic assignment within lock cm-1 ) output PS_f20 robust 0.0 ( if not zero robust fit is on and this value iss the target accuracy ) energies (J parity NN energy ) (e-state v ilambda isigma weight) 0.5 + 1 0.00000 1 0 1 -0.5 0.5 1.00 0.5 + 2 733.64900 1 1 1 -0.5 0.5 0 1.00 0.5 + 3 1461.70 1 2 1 -0.5 0.5 0 1.00 0.5 + 4 2183.40 1 3 1 -0.5 0.5 0 1.00 0.5 + 5 2899.00 1 4 1 -0.5 0.5 0 1.00 0.5 + 6 3608.90 1 5 1 -0.5 0.5 0 1.00 0.5 + 7 4312.30 1 6 1 -0.5 0.5 0 1.00 0.5 + 8 5010.20 1 7 1 -0.5 0.5 0 1.00 0.5 + 9 5701.80 1 8 1 -0.5 0.5 0 1.00 0.5 + 38 22781.96 2 0 1 0.5 0.5 1.00 0.5 + 40 23288.30 2 1 1 0.5 0.5 0.50 0.5 + 42 23791.03 2 2 1 0.5 0.5 0.33 0.5 + 44 24290.10 2 3 1 0.5 0.5 0.25 0.5 + 46 24785.62 2 4 1 0.5 0.5 0.20 0.5 + 48 25277.33 2 5 1 0.5 0.5 0.17 0.5 + 50 25765.66 2 6 1 0.5 0.5 0.14 0.5 + 52 26250.37 2 7 1 0.5 0.5 0.13 0.5 + 54 26731.52 2 8 1 0.5 0.5 0.11 0.5 + 56 27209.32 2 9 1 0.5 0.5 0.10 0.5 + 58 27683.72 2 10 1 0.5 0.5 0.09 0.5 + 60 28154.57 2 11 1 0.5 0.5 0.08 0.5 + 62 28623.17 2 12 1 0.5 0.5 0.08 0.5 - 1 0.01240 1 0 1 -0.5 0.5 0 1.00 0.5 - 2 733.66140 1 1 1 -0.5 0.5 0 1.00 1.5 + 1 0.90790 1 0 1 -0.5 0.5 0 1.00 1.5 + 2 322.21050 1 0 1 0.5 1.5 0 1.00 1.5 + 3 734.55220 1 1 1 -0.5 0.5 0 1.00 1.5 + 4 1055.67020 1 1 1 0.5 1.5 0 1.00 1.5 + 38 22782.66 2 0 1 0.5 0.5 1.00 1.5 + 39 22875.55 2 0 1 0.5 1.5 1.00 1.5 + 40 23289.00 2 1 1 0.5 0.5 0.50 1.5 + 41 23383.76 2 1 1 0.5 1.5 0.50 1.5 + 42 23791.73 2 2 1 0.5 0.5 0.33 1.5 + 43 23888.52 2 2 1 0.5 1.5 0.33 1.5 + 44 24290.80 2 3 1 0.5 0.5 0.25 1.5 + 45 24389.47 2 3 1 0.5 1.5 0.25 1.5 + 46 24786.31 2 4 1 0.5 0.5 0.20 1.5 + 47 24887.01 2 4 1 0.5 1.5 0.20 1.5 + 48 25278.02 2 5 1 0.5 0.5 0.17 1.5 + 49 25380.87 2 5 1 0.5 1.5 0.17 1.5 + 50 25766.34 2 6 1 0.5 0.5 0.14 1.5 + 51 25871.38 2 6 1 0.5 1.5 0.14 1.5 + 52 26251.05 2 7 1 0.5 0.5 0.13 1.5 + 53 26358.02 2 7 1 0.5 1.5 0.13 1.5 + 54 26732.19 2 8 1 0.5 0.5 0.11 1.5 + 55 26841.35 2 8 1 0.5 1.5 0.11 1.5 + 56 27209.99 2 9 1 0.5 0.5 0.10 1.5 + 57 27321.73 2 9 1 0.5 1.5 0.10 1.5 + 58 27684.39 2 10 1 0.5 0.5 0.09 1.5 + 59 27798.87 2 10 1 0.5 1.5 0.09 1.5 + 60 28155.23 2 11 1 0.5 0.5 0.08 1.5 + 61 28272.65 2 11 1 0.5 1.5 0.08 1.5 + 62 28623.85 2 12 1 0.5 0.5 0.08 1.5 + 63 28743.11 2 12 1 0.5 1.5 0.08 1.5 - 1 0.88310 1 0 1 -0.5 0.5 1.00 1.5 - 2 322.21050 1 0 1 0.5 1.5 1.00 1.5 - 3 734.52740 1 1 1 -0.5 0.5 1.00 1.5 - 4 1055.67020 1 1 1 0.5 1.5 1.00 2.5 + 1 2.35900 1 0 1 -0.5 0.5 1.00 2.5 + 2 323.69560 1 0 1 0.5 1.5 1.00 2.5 + 3 735.99540 1 1 1 -0.5 0.5 1.00 2.5 + 4 1057.14740 1 1 1 0.5 1.5 1.00 2.5 - 1 2.39630 1 0 1 -0.5 0.5 1.00 2.5 - 2 323.69560 1 0 1 0.5 1.5 1.00 2.5 - 3 736.03270 1 1 1 -0.5 0.5 1.00 2.5 - 4 1057.14740 1 1 1 0.5 1.5 1.00 3.5 + 1 4.47760 1 0 1 -0.5 0.5 1.00 3.5 + 2 325.77480 1 0 1 0.5 1.5 1.00 3.5 + 3 738.10280 1 1 1 -0.5 0.5 1.00 3.5 + 4 1059.21550 1 1 1 0.5 1.5 1.00 3.5 - 1 4.42780 1 0 1 -0.5 0.5 1.00 3.5 - 2 325.77480 1 0 1 0.5 1.5 1.00 3.5 - 3 738.05320 1 1 1 -0.5 0.5 1.00 3.5 - 4 1059.21550 1 1 1 0.5 1.5 1.00 4.5 + 1 7.08940 1 0 1 -0.5 0.5 1.00 4.5 + 2 328.44790 1 0 1 0.5 1.5 1.00 4.5 + 3 740.70070 1 1 1 -0.5 0.5 1.00 4.5 + 4 1061.87440 1 1 1 0.5 1.5 1.00 4.5 - 1 7.15160 1 0 1 -0.5 0.5 1.00 4.5 - 2 328.44790 1 0 1 0.5 1.5 1.00 4.5 - 3 740.76270 1 1 1 -0.5 0.5 1.00 4.5 - 4 1061.87440 1 1 1 0.5 1.5 1.00 5.5 + 1 10.41850 1 0 1 -0.5 0.5 1.00 5.5 + 2 331.71510 1 0 1 0.5 1.5 1.00 5.5 + 3 744.01220 1 1 1 -0.5 0.5 1.00 5.5 + 4 1065.12420 1 1 1 0.5 1.5 1.00 5.5 - 1 10.34390 1 0 1 -0.5 0.5 1.00 5.5 - 2 331.71510 1 0 1 0.5 1.5 1.00 5.5 - 3 743.93780 1 1 1 -0.5 0.5 1.00 5.5 - 4 1065.12420 1 1 1 0.5 1.5 1.00 6.5 + 1 14.19110 1 0 1 -0.5 0.5 1.00 6.5 + 1 335.57630 1 0 1 0.5 1.5 1.00 6.5 + 2 747.76450 1 1 1 -0.5 0.5 1.00 6.5 + 2 1068.96470 1 1 1 0.5 1.5 1.00 6.5 - 1 14.27820 1 0 1 -0.5 0.5 1.00 6.5 - 1 335.57630 1 0 1 0.5 1.5 1.00 6.5 - 2 747.85130 1 1 1 -0.5 0.5 1.00 6.5 - 2 1068.96480 1 1 1 0.5 1.5 1.00 7.5 + 1 18.73060 1 0 1 -0.5 0.5 1.00 7.5 + 1 340.03140 1 0 1 0.5 1.5 1.00 7.5 + 2 752.28010 1 1 1 -0.5 0.5 1.00 7.5 + 2 1073.39610 1 1 1 0.5 1.5 1.00 7.5 - 1 18.63110 1 0 1 -0.5 0.5 1.00 7.5 - 1 340.03140 1 0 1 0.5 1.5 1.00 7.5 - 2 752.18090 1 1 1 -0.5 0.5 1.00 7.5 - 2 1073.39610 1 1 1 0.5 1.5 1.00 8.5 + 1 23.66380 1 0 1 -0.5 0.5 1.00 8.5 + 1 345.08030 1 0 1 0.5 1.5 1.00 8.5 + 2 757.18680 1 1 1 -0.5 0.5 1.00 8.5 + 2 1078.41820 1 1 1 0.5 1.5 1.00 8.5 - 1 23.77570 1 0 1 -0.5 0.5 1.00 8.5 - 1 345.08040 1 0 1 0.5 1.5 1.00 8.5 - 2 757.29840 1 1 1 -0.5 0.5 1.00 8.5 - 2 1078.41820 1 1 1 0.5 1.5 1.00 9.5 + 1 29.41350 1 0 1 -0.5 0.5 1.00 9.5 + 1 350.72320 1 0 1 0.5 1.5 1.00 9.5 + 2 762.90620 1 1 1 -0.5 0.5 1.00 9.5 + 2 1084.03100 1 1 1 0.5 1.5 1.00 9.5 - 1 29.28920 1 0 1 -0.5 0.5 1.00 9.5 - 1 350.72320 1 0 1 0.5 1.5 1.00 9.5 - 2 762.78220 1 1 1 -0.5 0.5 1.00 9.5 - 2 1084.03100 1 1 1 0.5 1.5 1.00 10.5 + 1 35.50720 1 0 1 -0.5 0.5 1.00 10.5 + 1 356.95990 1 0 1 0.5 1.5 1.00 10.5 + 2 768.96710 1 1 1 -0.5 0.5 1.00 10.5 + 2 1090.23440 1 1 1 0.5 1.5 1.00 10.5 - 1 35.64400 1 0 1 -0.5 0.5 1.00 10.5 - 1 356.95990 1 0 1 0.5 1.5 1.00 10.5 - 2 769.10360 1 1 1 -0.5 0.5 1.00 10.5 - 2 1090.23440 1 1 1 0.5 1.5 1.00 11.5 + 1 42.46700 1 0 1 -0.5 0.5 1.00 11.5 + 1 363.79040 1 0 1 0.5 1.5 1.00 11.5 + 2 775.89030 1 1 1 -0.5 0.5 1.00 11.5 + 2 1097.02850 1 1 1 0.5 1.5 1.00 11.5 - 1 42.31780 1 0 1 -0.5 0.5 1.00 11.5 - 1 363.79030 1 0 1 0.5 1.5 1.00 11.5 - 2 775.74150 1 1 1 -0.5 0.5 1.00 11.5 - 2 1097.02850 1 1 1 0.5 1.5 1.00 12.5 + 1 49.72100 1 0 1 -0.5 0.5 1.00 12.5 + 1 371.21450 1 0 1 0.5 1.5 1.00 12.5 + 2 783.10530 1 1 1 -0.5 0.5 1.00 12.5 + 2 1104.41310 1 1 1 0.5 1.5 1.00 12.5 - 1 49.88260 1 0 1 -0.5 0.5 1.00 12.5 - 1 371.21460 1 0 1 0.5 1.5 1.00 12.5 - 2 783.26650 1 1 1 -0.5 0.5 1.00 12.5 - 2 1104.41310 1 1 1 0.5 1.5 1.00 13.5 + 1 57.89070 1 0 1 -0.5 0.5 1.00 13.5 + 1 379.23240 1 0 1 0.5 1.5 1.00 13.5 + 2 791.23200 1 1 1 -0.5 0.5 1.00 13.5 + 2 1112.38820 1 1 1 0.5 1.5 1.00 13.5 - 1 57.71660 1 0 1 -0.5 0.5 1.00 13.5 - 1 379.23240 1 0 1 0.5 1.5 1.00 13.5 - 2 791.05830 1 1 1 -0.5 0.5 1.00 13.5 - 2 1112.38820 1 1 1 0.5 1.5 1.00 14.5 + 1 66.30470 1 0 1 -0.5 0.5 1.00 14.5 + 1 387.84380 1 0 1 0.5 1.5 1.00 14.5 + 2 799.60070 1 1 1 -0.5 0.5 1.00 14.5 + 2 1120.95370 1 1 1 0.5 1.5 1.00 14.5 - 1 66.49120 1 0 1 -0.5 0.5 1.00 14.5 - 1 387.84390 1 0 1 0.5 1.5 1.00 14.5 - 2 799.78670 1 1 1 -0.5 0.5 1.00 14.5 - 2 1120.95380 1 1 1 0.5 1.5 1.00 15.5 + 1 75.68400 1 0 1 -0.5 0.5 1.00 15.5 + 1 397.04880 1 0 1 0.5 1.5 1.00 15.5 + 2 808.93060 1 1 1 -0.5 0.5 1.00 15.5 + 2 1130.10970 1 1 1 0.5 1.5 1.00 15.5 - 1 75.48510 1 0 1 -0.5 0.5 1.00 15.5 - 1 397.04870 1 0 1 0.5 1.5 1.00 15.5 - 2 808.73220 1 1 1 -0.5 0.5 1.00 15.5 - 2 1130.10960 1 1 1 0.5 1.5 1.00 16.5 + 1 85.25780 1 0 1 -0.5 0.5 1.00 16.5 + 1 406.84720 1 0 1 0.5 1.5 1.00 16.5 + 2 818.45290 1 1 1 -0.5 0.5 1.00 16.5 + 2 1139.85580 1 1 1 0.5 1.5 1.00 16.5 - 1 85.46910 1 0 1 -0.5 0.5 1.00 16.5 - 1 406.84730 1 0 1 0.5 1.5 1.00 16.5 - 2 818.66370 1 1 1 -0.5 0.5 1.00 16.5 - 2 1139.85590 1 1 1 0.5 1.5 1.00 17.5 + 1 95.84650 1 0 1 -0.5 0.5 1.00 17.5 + 1 417.23910 1 0 1 0.5 1.5 1.00 17.5 + 2 828.98580 1 1 1 -0.5 0.5 1.00 17.5 + 2 1150.19240 1 1 1 0.5 1.5 1.00 17.5 - 1 95.62270 1 0 1 -0.5 0.5 1.00 17.5 - 1 417.23900 1 0 1 0.5 1.5 1.00 17.5 - 2 828.76260 1 1 1 -0.5 0.5 1.00 17.5 - 2 1150.19220 1 1 1 0.5 1.5 1.00 18.5 + 1 106.57970 1 0 1 -0.5 0.5 1.00 18.5 + 1 428.22410 1 0 1 0.5 1.5 1.00 18.5 + 2 839.66130 1 1 1 -0.5 0.5 1.00 18.5 + 2 1161.11880 1 1 1 0.5 1.5 1.00 18.5 - 1 106.81590 1 0 1 -0.5 0.5 1.00 18.5 - 1 428.22420 1 0 1 0.5 1.5 1.00 18.5 - 2 839.89690 1 1 1 -0.5 0.5 1.00 18.5 - 2 1161.11890 1 1 1 0.5 1.5 1.00 19.5 + 1 118.37740 1 0 1 -0.5 0.5 1.00 19.5 + 1 439.80260 1 0 1 0.5 1.5 1.00 19.5 + 2 851.39680 1 1 1 -0.5 0.5 1.00 19.5 + 2 1172.63560 1 1 1 0.5 1.5 1.00 19.5 - 1 118.12880 1 0 1 -0.5 0.5 1.00 19.5 - 1 439.80240 1 0 1 0.5 1.5 1.00 19.5 - 2 851.14890 1 1 1 -0.5 0.5 1.00 19.5 - 2 1172.63540 1 1 1 0.5 1.5 1.00 20.5 + 1 130.26980 1 0 1 -0.5 0.5 1.00 20.5 + 1 451.97380 1 0 1 0.5 1.5 1.00 20.5 + 2 863.22530 1 1 1 -0.5 0.5 1.00 20.5 + 2 1184.74190 1 1 1 0.5 1.5 1.00 20.5 - 1 130.53080 1 0 1 -0.5 0.5 1.00 20.5 - 1 451.97410 1 0 1 0.5 1.5 1.00 20.5 - 2 863.48560 1 1 1 -0.5 0.5 1.00 20.5 - 2 1184.74210 1 1 1 0.5 1.5 1.00 21.5 + 1 143.27610 1 0 1 -0.5 0.5 1.00 21.5 + 1 464.73860 1 0 1 0.5 1.5 1.00 21.5 + 2 876.16310 1 1 1 -0.5 0.5 1.00 21.5 + 2 1197.43860 1 1 1 0.5 1.5 1.00 21.5 - 1 143.00270 1 0 1 -0.5 0.5 1.00 21.5 - 1 464.73830 1 0 1 0.5 1.5 1.00 21.5 - 2 875.89040 1 1 1 -0.5 0.5 1.00 21.5 - 2 1197.43830 1 1 1 0.5 1.5 1.00 22.5 + 1 156.32730 1 0 1 -0.5 0.5 1.00 22.5 + 1 478.09570 1 0 1 0.5 1.5 1.00 22.5 + 2 889.14410 1 1 1 -0.5 0.5 1.00 22.5 + 2 1210.72450 1 1 1 0.5 1.5 1.00 22.5 - 1 156.61310 1 0 1 -0.5 0.5 1.00 22.5 - 1 478.09600 1 0 1 0.5 1.5 1.00 22.5 - 2 889.42910 1 1 1 -0.5 0.5 1.00 22.5 - 2 1210.72480 1 1 1 0.5 1.5 1.00 23.5 + 1 170.54180 1 0 1 -0.5 0.5 1.00 23.5 + 1 492.04620 1 0 1 0.5 1.5 1.00 23.5 + 2 903.28370 1 1 1 -0.5 0.5 1.00 23.5 + 2 1224.60070 1 1 1 0.5 1.5 1.00 23.5 - 1 170.24360 1 0 1 -0.5 0.5 1.00 23.5 - 1 492.04590 1 0 1 0.5 1.5 1.00 23.5 - 2 902.98620 1 1 1 -0.5 0.5 1.00 23.5 - 2 1224.60040 1 1 1 0.5 1.5 1.00 24.5 + 1 184.75140 1 0 1 -0.5 0.5 1.00 24.5 + 1 506.58880 1 0 1 0.5 1.5 1.00 24.5 + 2 917.41680 1 1 1 -0.5 0.5 1.00 24.5 + 2 1239.06570 1 1 1 0.5 1.5 1.00 24.5 - 1 185.06200 1 0 1 -0.5 0.5 1.00 24.5 - 1 506.58920 1 0 1 0.5 1.5 1.00 24.5 - 2 917.72660 1 1 1 -0.5 0.5 1.00 24.5 - 2 1239.06610 1 1 1 0.5 1.5 1.00 25.5 + 1 200.17370 1 0 1 -0.5 0.5 1.00 25.5 + 1 521.72480 1 0 1 0.5 1.5 1.00 25.5 + 2 932.75780 1 1 1 -0.5 0.5 1.00 25.5 + 2 1254.12100 1 1 1 0.5 1.5 1.00 25.5 - 1 199.85070 1 0 1 -0.5 0.5 1.00 25.5 - 1 521.72440 1 0 1 0.5 1.5 1.00 25.5 - 2 932.43570 1 1 1 -0.5 0.5 1.00 25.5 - 2 1254.12060 1 1 1 0.5 1.5 1.00 26.5 + 1 215.54130 1 0 1 -0.5 0.5 1.00 26.5 + 1 537.45240 1 0 1 0.5 1.5 1.00 26.5 + 2 948.04270 1 1 1 -0.5 0.5 1.00 26.5 + 2 1269.76470 1 1 1 0.5 1.5 1.00 26.5 - 1 215.87660 1 0 1 -0.5 0.5 1.00 26.5 - 1 537.45280 1 0 1 0.5 1.5 1.00 26.5 - 2 948.37720 1 1 1 -0.5 0.5 1.00 26.5 - 2 1269.76520 1 1 1 0.5 1.5 1.00 27.5 + 1 232.17080 1 0 1 -0.5 0.5 1.00 27.5 + 1 553.77330 1 0 1 0.5 1.5 1.00 27.5 + 2 964.58460 1 1 1 -0.5 0.5 1.00 27.5 + 2 1285.99850 1 1 1 0.5 1.5 1.00 27.5 - 1 231.82300 1 0 1 -0.5 0.5 1.00 27.5 - 1 553.77270 1 0 1 0.5 1.5 1.00 27.5 - 2 964.23780 1 1 1 -0.5 0.5 1.00 27.5 - 2 1285.99800 1 1 1 0.5 1.5 1.00 28.5 + 1 248.69590 1 0 1 -0.5 0.5 1.00 28.5 + 1 570.68530 1 0 1 0.5 1.5 1.00 28.5 + 2 981.02070 1 1 1 -0.5 0.5 1.00 28.5 + 2 1302.82040 1 1 1 0.5 1.5 1.00 28.5 - 1 249.05600 1 0 1 -0.5 0.5 1.00 28.5 - 1 570.68590 1 0 1 0.5 1.5 1.00 28.5 - 2 981.37990 1 1 1 -0.5 0.5 1.00 28.5 - 2 1302.82100 1 1 1 0.5 1.5 1.00 29.5 + 1 266.53210 1 0 1 -0.5 0.5 1.00 29.5 + 1 588.19070 1 0 1 0.5 1.5 1.00 29.5 + 2 998.76300 1 1 1 -0.5 0.5 1.00 29.5 + 2 1320.23240 1 1 1 0.5 1.5 1.00 29.5 - 1 266.15960 1 0 1 -0.5 0.5 1.00 29.5 - 1 588.19000 1 0 1 0.5 1.5 1.00 29.5 - 2 998.39150 1 1 1 -0.5 0.5 1.00 29.5 - 2 1320.23180 1 1 1 0.5 1.5 1.00 30.5 + 1 284.21420 1 0 1 -0.5 0.5 1.00 30.5 + 1 606.28670 1 0 1 0.5 1.5 1.00 30.5 + 2 1016.34990 1 1 1 -0.5 0.5 1.00 30.5 + 2 1338.23190 1 1 1 0.5 1.5 1.00 30.5 - 1 284.59900 1 0 1 -0.5 0.5 1.00 30.5 - 1 606.28740 1 0 1 0.5 1.5 1.00 30.5 - 2 1016.73380 1 1 1 -0.5 0.5 1.00 30.5 - 2 1338.23260 1 1 1 0.5 1.5 1.00 31.5 + 1 303.25660 1 0 1 -0.5 0.5 1.00 31.5 + 1 624.97590 1 0 1 0.5 1.5 1.00 31.5 + 2 1035.29200 1 1 1 -0.5 0.5 1.00 31.5 + 2 1356.82140 1 1 1 0.5 1.5 1.00 31.5 - 1 302.85940 1 0 1 -0.5 0.5 1.00 31.5 - 1 624.97510 1 0 1 0.5 1.5 1.00 31.5 - 2 1034.89580 1 1 1 -0.5 0.5 1.00 31.5 - 2 1356.82060 1 1 1 0.5 1.5 1.00 32.5 + 1 322.09520 1 0 1 -0.5 0.5 1.00 32.5 + 1 644.25530 1 0 1 0.5 1.5 1.00 32.5 + 2 1054.02910 1 1 1 -0.5 0.5 1.00 32.5 + 2 1375.99790 1 1 1 0.5 1.5 1.00 32.5 - 1 322.50470 1 0 1 -0.5 0.5 1.00 32.5 - 1 644.25610 1 0 1 0.5 1.5 1.00 32.5 - 2 1054.43760 1 1 1 -0.5 0.5 1.00 32.5 - 2 1375.99880 1 1 1 0.5 1.5 1.00 33.5 + 1 342.34320 1 0 1 -0.5 0.5 1.00 33.5 + 1 664.12790 1 0 1 0.5 1.5 1.00 33.5 + 2 1074.17040 1 1 1 -0.5 0.5 1.00 33.5 + 2 1395.76450 1 1 1 0.5 1.5 1.00 33.5 - 1 341.92130 1 0 1 -0.5 0.5 1.00 33.5 - 1 664.12690 1 0 1 0.5 1.5 1.00 33.5 - 2 1073.74950 1 1 1 -0.5 0.5 1.00 33.5 - 2 1395.76360 1 1 1 0.5 1.5 1.00 34.5 + 1 362.33760 1 0 1 -0.5 0.5 1.00 34.5 + 1 684.58990 1 0 1 0.5 1.5 1.00 34.5 + 2 1094.05710 1 1 1 -0.5 0.5 1.00 34.5 + 2 1416.11740 1 1 1 0.5 1.5 1.00 34.5 - 1 362.77190 1 0 1 -0.5 0.5 1.00 34.5 - 1 684.59100 1 0 1 0.5 1.5 1.00 34.5 - 2 1094.49030 1 1 1 -0.5 0.5 1.00 34.5 - 2 1416.11840 1 1 1 0.5 1.5 1.00 35.5 + 1 383.79060 1 0 1 -0.5 0.5 1.00 35.5 + 1 705.64530 1 0 1 0.5 1.5 1.00 35.5 + 2 1115.39700 1 1 1 -0.5 0.5 1.00 35.5 + 2 1437.06040 1 1 1 0.5 1.5 1.00 35.5 - 1 383.34390 1 0 1 -0.5 0.5 1.00 35.5 - 1 705.64420 1 0 1 0.5 1.5 1.00 35.5 - 2 1114.95150 1 1 1 -0.5 0.5 1.00 35.5 - 2 1437.05930 1 1 1 0.5 1.5 1.00 36.5 + 1 404.94020 1 0 1 -0.5 0.5 1.00 36.5 + 1 727.28940 1 0 1 0.5 1.5 1.00 36.5 + 2 1136.43270 1 1 1 -0.5 0.5 1.00 36.5 + 2 1458.58900 1 1 1 0.5 1.5 1.00 36.5 - 1 405.39920 1 0 1 -0.5 0.5 1.00 36.5 - 1 727.29060 1 0 1 0.5 1.5 1.00 36.5 - 2 1136.89050 1 1 1 -0.5 0.5 1.00 36.5 - 2 1458.59020 1 1 1 0.5 1.5 1.00 37.5 + 1 427.59750 1 0 1 -0.5 0.5 1.00 37.5 + 1 749.52680 1 0 1 0.5 1.5 1.00 37.5 + 2 1158.97050 1 1 1 -0.5 0.5 1.00 37.5 + 2 1480.70780 1 1 1 0.5 1.5 1.00 37.5 - 1 427.12610 1 0 1 -0.5 0.5 1.00 37.5 - 1 749.52550 1 0 1 0.5 1.5 1.00 37.5 - 2 1158.50040 1 1 1 -0.5 0.5 1.00 37.5 - 2 1480.70650 1 1 1 0.5 1.5 1.00 38.5 + 1 449.90160 1 0 1 -0.5 0.5 1.00 38.5 + 1 772.35240 1 0 1 0.5 1.5 1.00 38.5 + 2 1181.15450 1 1 1 -0.5 0.5 1.00 38.5 + 2 1503.41150 1 1 1 0.5 1.5 1.00 38.5 - 1 450.38530 1 0 1 -0.5 0.5 1.00 38.5 - 1 772.35370 1 0 1 0.5 1.5 1.00 38.5 - 2 1181.63700 1 1 1 -0.5 0.5 1.00 38.5 - 2 1503.41280 1 1 1 0.5 1.5 1.00 39.5 + 1 473.76250 1 0 1 -0.5 0.5 1.00 39.5 + 1 795.77120 1 0 1 0.5 1.5 1.00 39.5 + 2 1204.88960 1 1 1 -0.5 0.5 1.00 39.5 + 2 1526.70530 1 1 1 0.5 1.5 1.00 39.5 - 1 473.26650 1 0 1 -0.5 0.5 1.00 39.5 - 1 795.76970 1 0 1 0.5 1.5 1.00 39.5 - 2 1204.39490 1 1 1 -0.5 0.5 1.00 39.5 - 2 1526.70380 1 1 1 0.5 1.5 1.00 end abinitio poten 1 name "X 2Pi" lambda 1 mult 2 type grid values 0.800 1250700.2758 0.900 853733.8787 1.000 579332.3255 1.100 379302.1032 1.200 237825.4120 1.250 185293.6265 1.300 142705.6408 1.350 108491.3690 1.360 102526.1577 1.370 96828.5682 1.380 91388.5318 1.390 86196.2882 1.400 81242.3831 1.410 76517.6638 1.420 72013.2818 1.430 67720.6779 1.440 63693.7366 1.450 59799.0670 1.460 56092.0897 1.470 52565.4511 1.480 49211.6648 1.490 46024.0753 1.500 42995.8898 1.510 40120.6317 1.520 37391.9978 1.530 34803.9168 1.540 32350.2671 1.560 27794.4659 1.600 20159.0873 1.650 12856.9223 1.700 7595.9658 1.750 3978.4792 1.800 1677.9300 1.810 1351.3091 1.820 1064.5699 1.830 815.8925 1.840 603.5189 1.850 425.7588 1.860 281.0164 1.870 167.7150 1.880 84.3698 1.890 29.5451 1.900 1.8632 1.910 0.0000 1.920 22.6836 1.930 68.6925 1.940 136.8526 1.950 226.0367 1.960 335.1617 1.970 463.1873 1.980 609.1141 1.990 771.9822 2.000 950.8690 2.050 2055.7793 2.100 3442.1494 2.150 5029.3219 2.200 6751.3206 2.250 8554.1732 2.300 10393.7455 2.350 12233.9999 2.400 14045.6593 2.450 15805.2040 2.500 17494.1742 2.550 19098.6852 2.600 20608.8768 2.650 22018.3511 2.700 23323.8427 2.750 24524.9026 2.800 25623.2290 2.850 26622.0415 2.900 27525.5703 2.950 28338.7377 3.000 29066.9611 3.100 30271.7939 3.200 31228.8353 3.300 31967.5069 3.400 32601.7070 3.500 33034.5793 3.600 33364.9764 3.700 33617.7662 3.800 33811.9063 3.900 33961.6586 4.000 34077.6988 4.100 34168.0166 4.200 34238.6252 4.300 34334.2084 4.400 34378.5780 4.500 34413.5541 4.600 34441.3244 4.700 34463.4912 4.800 34439.3324 4.900 34453.5215 5.000 34465.0197 5.200 34432.0447 5.400 34444.4744 5.600 34453.2636 5.800 34543.9843 6.000 34548.1861 6.200 34551.2668 6.500 34554.4984 6.700 34479.7844 7.000 34481.8060 7.200 34482.8397 7.400 34483.6866 7.500 34484.0520 7.700 34484.6334 8.000 34485.4295 8.500 34486.2847 9.000 34486.8307 10.000 34487.3855 end abinitio spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid units bohr factor -1.0 (0, 1 or i) values 2.82 -132.275613 2.84 -132.706798 2.86 -133.129009 2.88 -133.542079 2.90 -133.945852 2.92 -134.340187 2.94 -134.724952 2.96 -135.100030 2.98 -135.465310 3.00 -135.820691 3.02 -136.166085 3.04 -136.501404 3.06 -136.826573 3.08 -137.141516 3.10 -137.446168 3.12 -137.740457 3.14 -138.024319 3.16 -138.297668 3.18 -138.560441 3.20 -138.812564 3.22 -139.053910 3.24 -139.284318 3.26 -139.503696 3.28 -139.711711 3.30 -139.908237 3.32 -140.092966 3.34 -140.265709 3.36 -140.426472 3.38 -140.575233 3.40 -140.712106 3.42 -140.837194 3.44 -140.950568 3.46 -141.052245 3.48 -141.142203 3.50 -141.220387 3.52 -141.286707 3.54 -141.341085 3.56 -141.383385 3.58 -141.413477 3.60 -141.431201 3.62 -141.436399 3.64 -141.428891 3.66 -141.408468 3.68 -141.374919 3.70 -141.328019 3.72 -141.267514 3.74 -141.193145 3.76 -141.104631 3.78 -141.001667 3.80 -140.883938 3.82 -140.751107 3.84 -140.602818 3.86 -140.438699 3.88 -140.258353 3.90 -140.061365 3.92 -139.847318 3.94 -139.615751 3.96 -139.366210 3.98 -139.098211 4.00 -138.811246 4.04 -138.178371 4.08 -137.463338 4.12 -136.661749 4.16 -135.769103 4.20 -134.780944 4.24 -133.692943 4.28 -132.501058 4.32 -131.201691 4.36 -129.791905 4.40 -128.269907 4.44 -126.634179 4.48 -124.885139 4.52 -123.024773 4.56 -121.056575 4.60 -118.985932 4.64 -116.820167 4.68 -114.568563 4.72 -112.242291 4.76 -109.854209 4.80 -107.418628 4.84 -104.950975 4.88 -102.467370 4.92 -99.984152 4.96 -97.517312 5.00 -95.082639 5.04 -92.694536 5.08 -90.366116 5.12 -88.108900 5.16 -85.932838 5.20 -83.845617 5.24 -81.853520 5.28 -79.960929 5.32 -78.170601 5.36 -76.483809 5.40 -74.900503 5.44 -73.419508 5.48 -72.038692 5.52 -70.755153 5.56 -69.565378 5.60 -68.465391 5.64 -67.450873 5.68 -66.517288 5.72 -65.659975 5.76 -64.874235 5.80 -64.155386 5.84 -63.498840 5.88 -62.900130 5.92 -62.354943 5.96 -61.859136 6.00 -61.408784 6.08 -60.629778 6.16 -59.990789 6.24 -59.467753 6.32 -59.041264 6.40 -58.693723 6.48 -58.410726 6.56 -58.180321 6.64 -57.992650 6.72 -57.839655 6.80 -57.714747 6.88 -57.612601 6.96 -57.528889 7.04 -57.460122 7.12 -57.403498 7.20 -57.356745 7.28 -57.318037 7.36 -57.285900 7.44 -57.259141 7.52 -57.236790 7.60 -57.218093 7.68 -57.202404 7.76 -57.189202 7.84 -57.178079 7.92 -57.168687 8.00 -57.160736 8.16 -57.148304 8.32 -57.139365 8.48 -57.132964 8.64 -57.128394 8.80 -57.125147 8.96 -57.122873 9.12 -57.121317 9.28 -57.120284 9.44 -57.119677 9.60 -57.119645 9.76 -57.113891 9.92 -57.113511 10.08 -57.113270 10.24 -57.113148 10.40 -57.113090 10.56 -57.113081 10.72 -57.113130 10.88 -57.113258 11.04 -57.113423 11.20 -57.113599 11.36 -57.113795 11.52 -57.114472 11.68 -57.114548 11.84 -57.114594 12.00 -57.115047 end