(atoms Al O) masses 26.981539 15.9994 (Total number of states taken into account) nstates 3 (Total angular momentum quantum - a value or an interval) jrot 0.5 - 2.5 (Defining the integration grid) grid npoints 2001 range 0.02 2.70 type 0 (nsub = 4 used by Stolyarov re 1.8) end DIAGONALIZER SYEVR (uplimit 32000.0 nroots 100) nroots 200 end CONTRACTION vib vmax 90 90 90 20 ( enermax 45000.0; prediagonalisation : take 10 vibrational functions from each electronic state ) END symmetry Cs(M) (All potential functions must appear first followed by the couplings) poten 1 name "X2Sigma+" symmetry + type EMO lambda 0 mult 2 units cm-1 N 15 values V0 0.0 0.00000000000000E+00 RE 1.0 0.16189091308069E+01 DE 0.0 0.39435485441416E+05 RREF 0.0 -0.10000000000000E+01 PL 0.0 0.40000000000000E+01 PR 0.0 0.40000000000000E+01 NL 0.0 0.20000000000000E+01 NR 0.0 0.60000000000000E+01 B0 1.0 0.19035467302005E+01 B1 1.0 -0.10019383862110E+00 B2 1.0 -0.71188810338016E-01 B3 1.0 -0.23780463075872E+00 B4 1.0 0.27801043427257E+00 B5 0.0 0.00000000000000E+00 B6 0.0 0.00000000000000E+00 end poten 2 name "A2PI" type EMO lambda 1 mult 2 units cm-1 N 14 values V0 1.0 0.54058510643430E+04 RE 1.0 0.17690556534168E+01 DE 0.0 0.39435485441416E+05 link 1 1 3 RREF 0.0 -0.10000000000000E+01 PL 0.0 0.40000000000000E+01 PR 0.0 0.40000000000000E+01 NL 0.0 0.20000000000000E+01 NR 0.0 0.50000000000000E+01 B0 1.0 0.15264720726250E+01 B1 1.0 -0.16794482850527E+00 B2 1.0 0.58551367092287E-01 B3 1.0 0.76372699231568E-01 B4 1.0 -0.14954775136109E+00 B5 1.0 0.32678665276613E+00 end poten 3 name "B2Sigma+" type EMO lambda 0 symmetry + mult 2 units cm-1 N 14 values V0 1.0 0.20688310378409E+05 RE 1.0 0.16680733690045E+01 DE 0.0 0.70000000000000E+05 RREF 0.0 -0.10000000000000E+01 PL 0.0 0.40000000000000E+01 PR 0.0 0.20000000000000E+01 NL 0.0 0.20000000000000E+01 NR 0.0 0.50000000000000E+01 B0 1.0 0.15100604333583E+01 B1 1.0 -0.14541739107331E+00 B2 1.0 0.45276864376232E-01 B3 1.0 0.12841783832665E+01 B4 1.0 0.17207107773002E+01 B5 0.0 0.00000000000000E+00 end (The couplings reference numbers must correspond to the reference number used in the potential functions above) spin-orbit 2 2 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 9 morphing values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.20000000000000E+01 NT 0.0 0.30000000000000E+01 B0 1.0 0.10389912869853E+01 B1 1.0 -0.39342225873616E-01 B2 0.0 0.00000000000000E+00 B3 0.0 0.00000000000000E+00 BINF 0.0 0.10000000000000E+01 end spin-orbit 1 2 name "" spin 0.5 0.5 lambda 0 -1 sigma -0.5 0.5 (< 0 0.5 | 1 -0.5 > = 1.0) (only unique or non-zero combinations) type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) N 9 morphing values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.20000000000000E+01 NT 0.0 0.30000000000000E+01 B0 1.0 0.88236331519677E+00 B1 0.0 0.00000000000000E+00 B2 0.0 0.00000000000000E+00 B3 0.0 0.00000000000000E+00 BINF 0.0 0.10000000000000E+01 end spin-orbit 3 2 name "" spin 0.5 0.5 lambda 0 -1 sigma -0.5 0.5 (< 0 0.5 | 1 -0.5 > = 1.0) (only unique or non-zero combinations) type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) N 9 morphing values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.20000000000000E+01 NT 0.0 0.30000000000000E+01 B0 1.0 0.12911045632094E+01 B1 0.0 0.00000000000000E+00 B2 0.0 0.00000000000000E+00 B3 0.0 0.00000000000000E+00 BINF 0.0 0.10000000000000E+01 end LxLy 3 2 name "<2.1|Lx+iLy|-1>" lambda 0 -1 spin 0.5 0.5 units cm-1 factor 1.0 (0, 1 or i) type BOBLEROY N 9 morphing values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.20000000000000E+01 NT 0.0 0.30000000000000E+01 B0 1.0 0.11325633215740E+01 B1 0.0 0.00000000000000E+00 B2 0.0 0.00000000000000E+00 B3 0.0 0.00000000000000E+00 BINF 0.0 0.10000000000000E+01 end LxLy 1 2 name "<1.1|Lx+iLy|-1>" lambda 0 -1 spin 0.5 0.5 factor 1.0 (0, 1 or i) type BOBLEROY N 9 morphing values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.20000000000000E+01 NT 0.0 0.30000000000000E+01 B0 1.0 0.69977284594431E+00 B1 0.0 0.00000000000000E+00 B2 0.0 0.00000000000000E+00 B3 0.0 0.00000000000000E+00 BINF 0.0 0.10000000000000E+01 end spin-spin 1 1 name "" spin 0.5 0.5 lambda 0 0 factor 1.0 (0, 1 or i) type BOBLEROY N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.10000000000000E+01 NT 0.0 0.20000000000000E+01 B0 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end spin-spin 2 2 name "" units cm-1 lambda 1 1 mult 2.0 2.0 factor 1 type BOBLEROY N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.10000000000000E+01 NT 0.0 0.20000000000000E+01 B0 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end spin-spin 3 3 name "" type BOBLEROY units cm-1 lambda 0 0 mult 2.0 2.0 factor 1 N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.10000000000000E+01 NT 0.0 0.20000000000000E+01 B0 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end spin-spin-o 1 1 name "" spin 0.5 0.5 lambda 0 0 factor 1.0 (0, 1 or i) type BOBLEROY N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.10000000000000E+01 NT 0.0 0.20000000000000E+01 B0 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end spin-spin-o 2 2 name "" type BOBLEROY units cm-1 lambda 1 1 mult 2.0 2.0 factor 1 N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.10000000000000E+01 NT 0.0 0.20000000000000E+01 B0 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end spin-spin-o 3 3 name "" type BOBLEROY units cm-1 lambda 0 0 mult 2.0 2.0 factor 1 N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.10000000000000E+01 NT 0.0 0.20000000000000E+01 B0 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end bobrot 1 1 name "" type BOBLEROY units cm-1 lambda 0 0 mult 2.0 2.0 factor 1 N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.10000000000000E+01 NT 0.0 0.20000000000000E+01 B0 1.0 0.13461788781347E-02 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end bobrot 2 2 name "" type BOBLEROY units cm-1 lambda 1 1 mult 2.0 2.0 factor 1 N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.10000000000000E+01 NT 0.0 0.20000000000000E+01 B0 1.0 0.11835367656259E-02 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end bobrot 3 3 name "" type BOBLEROY units cm-1 lambda 0 0 mult 2.0 2.0 factor 1 N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.40000000000000E+01 NT 0.0 0.20000000000000E+01 B0 1.0 0.10802616405392E-02 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end spin-rot 1 1 name "" type BOBLEROY units cm-1 lambda 0 0 mult 2.0 2.0 factor 1 N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.40000000000000E+01 NT 0.0 0.20000000000000E+01 B0 1.0 0.67490157590221E-02 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end spin-rot 2 2 name "" type BOBLEROY units cm-1 lambda 1 1 mult 2.0 2.0 factor 1 N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.40000000000000E+01 NT 0.0 0.20000000000000E+01 B0 1.0 -0.20607819057186E-02 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end spin-rot 3 3 name "" type BOBLEROY units cm-1 lambda 0 0 mult 2.0 2.0 factor 1 N 8 values RE 0.0 0.17700000000000E+01 RREF 0.0 -0.10000000000000E+01 P 0.0 0.40000000000000E+01 NT 0.0 0.20000000000000E+01 B0 1.0 -0.16889491142793E-02 B1 0.0 0.00000000000000E+00 B1 0.0 0.00000000000000E+00 BINF 0.0 0.00000000000000E+00 end dipole 1 1 name "" spin 0.5 0.5 lambda 0 0 type grid factor 1 (0, 1 or i) N 38 values 1.24 -3.74297513037805 1.28 -3.90022088914213 1.32 -4.02418555419016 1.36 -4.12350836856094 1.4 -4.20338358814335 1.44 -4.26703937696391 1.48 -4.31663015439479 1.52 -4.35378831191569 1.56 -4.37998902183456 1.6 -4.3967885184224 1.64 -4.40599303222464 1.68 -4.40980500098331 1.72 -4.41078909529458 1.76 -4.4118726296345 1.8 -4.41626982265248 1.84 -4.42726683963877 1.88 -4.44798871706648 1.92 -4.48128794843708 1.96 -4.5293477407728 2 -4.59367819738656 2.04 -4.67499527438795 2.08 -4.77340428527536 2.12 -4.88824474318141 2.16 -5.01846067351136 2.2 -5.16260559163532 2.24 -5.31910261703098 2.28 -5.48628753119164 2.32 -5.66251306624174 2.36 -5.84619637635847 2.4 -6.03585222025867 2.44 -6.23010362609406 2.48 -6.42763000440126 2.52 -6.62723621627096 2.56 -6.82765014627356 2.6 -7.02754356357453 2.64 -7.22541110033244 2.68 -7.41905358164998 2.72 -7.60513394499626 end dipole 3 3 name "" spin 0.5 0.5 lambda 0 0 type grid factor 1 (0, 1 or i) N 38 values 1.24 0.39932900084131 1.28 0.33554205793302 1.32 0.223060158659815 1.36 0.0729790578004454 1.4 -0.107223348932292 1.44 -0.312148681799442 1.48 -0.53758230628379 1.52 -0.779948587178871 1.56 -1.03599334756638 1.6 -1.30251334886105 1.64 -1.57630524511931 1.68 -1.85400838346955 1.72 -2.1322068411598 1.76 -2.40734123563592 1.8 -2.67596972088375 1.84 -2.93478609167239 1.88 -3.18108361663149 1.92 -3.41212317596315 1.96 -3.62637323061642 2 -3.82297020156609 2.04 -4.00212217679762 2.08 -4.16386541769391 2.12 -4.30925300437009 2.16 -4.43980032092697 2.2 -4.55656984421131 2.24 -4.66088770504403 2.28 -4.7535902995775 2.32 -4.83497713023923 2.36 -4.90463485048954 2.4 -4.96122299662847 2.44 -5.00212226987129 2.48 -5.02297083420418 2.52 -5.01793668502258 2.56 -4.9777569218047 2.6 -4.88980704693652 2.64 -4.73788132553041 2.68 -4.50393753889427 2.72 -4.17282164080206 end dipole 3 1 name "" spin 0.5 0.5 lambda 0 0 type grid factor 1 (0, 1 or i) N 38 values 1.24 2.46101727976436 1.28 2.38249299414292 1.32 2.32645492956901 1.36 2.28584259259417 1.4 2.25493150165221 1.44 2.22915193482794 1.48 2.20482812024951 1.52 2.1789459941707 1.56 2.14900519945455 1.6 2.11285278444499 1.64 2.06866640827698 1.68 2.01494411145352 1.72 1.95049022434868 1.76 1.87452601250416 1.8 1.78672171699014 1.84 1.68729073838483 1.88 1.5769733627308 1.92 1.45707209210245 1.96 1.32919484351265 2 1.19523040666005 2.04 1.057155421631 2.08 0.916717362432375 2.12 0.775337479478925 2.16 0.634221913831869 2.2 0.493818952175943 2.24 0.354336630169673 2.28 0.215403463007744 2.32 0.0761523820812309 2.36 -0.0647894112438063 2.4 -0.209305141217806 2.44 -0.359844327684191 2.48 -0.519499731519158 2.52 -0.691766668516972 2.56 -0.881090665910492 2.6 -1.09256798137821 2.64 -1.33180776277106 2.68 -1.60329727638649 2.72 -1.9103760369686 end dipole 2 2 name "" spin 0.5 0.5 lambda 1 1 type grid factor 1 (0, 1 or i) N 38 values 1.24 0.498966372178846 1.28 0.41788664128511 1.32 0.320580986372765 1.36 0.210290783610119 1.4 0.0885674157125876 1.44 -0.0434546546130722 1.48 -0.184971621860844 1.52 -0.335310755004951 1.56 -0.493840097992247 1.6 -0.659972195728683 1.64 -0.833122879542169 1.68 -1.01271396562238 1.72 -1.19818471828099 1.76 -1.38892640282539 1.8 -1.58441179955666 1.84 -1.78407446599176 1.88 -1.98736845904451 1.92 -2.1937605708703 1.96 -2.40273035698289 2 -2.61384465469763 2.04 -2.82648039224136 2.08 -3.04025049234958 2.12 -3.25472164161974 2.16 -3.46948756515089 2.2 -3.68416735238955 2.24 -3.89841361151925 2.28 -4.11190089210641 2.32 -4.32433149203729 2.36 -4.53543932469594 2.4 -4.74497386967699 2.44 -4.95270876247975 2.48 -5.15809114271666 2.52 -5.36168171610632 2.56 -5.5627459057469 2.6 -5.76035722859042 2.64 -5.95573315410853 2.68 -6.14767502546518 2.72 -6.33580183472748 end dipole 1 2 name "" spin 0.5 0.5 lambda 0 -1 type grid factor 1 (0, 1 or i) N 38 values 1.24 0.466652497254106 1.28 0.519235784296098 1.32 0.557000887026224 1.36 0.585099776400804 1.4 0.606206260668169 1.44 0.621726139770924 1.48 0.632560271972133 1.52 0.639301409418364 1.56 0.642346613246548 1.6 0.641993225054214 1.64 0.63845711960365 1.68 0.63192303971895 1.72 0.622555396163213 1.76 0.610515638654141 1.8 0.595989936436187 1.84 0.579183817877558 1.88 0.560333458911694 1.92 0.539706651521383 1.96 0.517589078944545 2 0.494272094988858 2.04 0.470062085905852 2.08 0.445245842847587 2.12 0.420078026929938 2.16 0.394786739487255 2.2 0.369568299498086 2.24 0.344583275827807 2.28 0.319961642123823 2.32 0.295805967012094 2.36 0.272194617243861 2.4 0.249187394655897 2.44 0.226831264049009 2.48 0.205131424328731 2.52 0.184189814660109 2.56 0.164004001422798 2.6 0.144544100304911 2.64 0.126010926029143 2.68 0.108424797708835 2.72 0.0919812823367467 end dipole 3 2 name "" spin 0.5 0.5 lambda 0 -1 type grid factor 1 (0, 1 or i) N 38 values 1.24 0.0621788893197797 1.28 0.0604543543515064 1.32 0.0579526573686149 1.36 0.0541174338813709 1.4 0.048864600954598 1.44 0.0423003562076878 1.48 0.0345296870533159 1.52 0.0256455903662754 1.56 0.0157235837705812 1.6 0.00481805857422163 1.64 -0.00694956555545681 1.68 -0.0194743415204157 1.72 -0.0325836972112064 1.76 -0.0460646859139908 1.8 -0.059659723687733 1.84 -0.0730879475078161 1.88 -0.0860710052898898 1.92 -0.098345947481875 1.96 -0.109698138532068 2 -0.119986297036847 2.04 -0.129126316333835 2.08 -0.137184231755181 2.12 -0.144231452349704 2.16 -0.150420370022485 2.2 -0.155957213982501 2.24 -0.161083407707581 2.28 -0.166061555837385 2.32 -0.171177871792678 2.36 -0.176705323517438 2.4 -0.182970280838075 2.44 -0.190259326877428 2.48 -0.198880065431766 2.52 -0.209085359006163 2.56 -0.221219684359497 2.6 -0.235492213412527 2.64 -0.252053406765127 2.68 -0.270683679241823 2.72 -0.290911023423012 end INTENSITY absorption (absorption, partfunc, emission) THRESH_INTES 1e-55 THRESH_LINE 1e-55 TEMPERATURE 1700.0 QSTAT 42075.33950 (partition function) GNS 6.0 6.0 ZPE 0 (ZPE=0 means recompute) selection (rules) 1 1 linelist 26Al16O J, 0.5, 10.5 freq-window 0.0, 35000.0 energy low -0.001, 15000.00, upper -0.00, 50000.0 END abinitio poten 1 name "X 2Sigma+" symmetry + type grid lambda 0 mult 2 fit_factor 0 units cm-1 N 180 values 1.21 61669.2789555271 4 1.22 57435.8309901024 4 1.23 53433.4937270499 4 1.24 49651.993969773 4 1.25 46081.4452105375 4 1.26 42712.3298290744 4 1.27 39535.5007213304 4 1.28 36542.1743905819 4 1.29 33723.9131098581 4 1.3 31072.6335113644 4 1.31 28580.5756347496 4 1.32 26240.3093260107 4 1.33 24044.7143992524 4 1.34 21986.9694870892 4 1.35 20060.5454201102 4 1.36 18259.1919497269 4 1.37 16576.9267056424 4 1.38 15008.0241996052 4 1.39 13547.009183789 4 1.4 12188.6388541237 4 1.41 10927.9031736903 4 1.42 9760.00482984118 4 1.43 8680.35709490677 4 1.44 7684.57065514961 4 1.45 6768.45132297269 4 1.46 5927.98468637093 4 1.47 5159.33613334609 4 1.48 4458.83135505079 4 1.49 3822.95731523679 4 1.5 3248.33288520442 4 1.51 2731.73961786987 4 1.52 2270.05131835023 4 1.53 1860.27205788481 4 1.54 1499.39335461297 4 1.55 1184.2397501403 4 1.56 855.599878933968 4 1.57 624.833400588969 4 1.58 433.720442426216 4 1.59 280.085605698214 4 1.6 161.845482492689 4 1.61 76.9999498105267 4 1.62 23.6560828653473 4 1.63 0 4 1.64 4.29857984030434 4 1.65 34.9043271004367 4 1.66 90.2375098923901 4 1.67 168.795069837623 4 1.68 269.143966224961 4 1.69 389.919035219906 4 1.7 529.816394105456 4 1.71 687.597827334895 4 1.72 862.071025627847 4 1.73 1052.11596868264 4 1.74 1256.6585594808 4 1.75 1474.67940906789 4 1.76 1705.2094658209 4 1.77 1947.32341023249 4 1.78 2199.8644575822 4 1.79 2462.55410554431 4 1.8 2734.32960396341 4 1.81 3014.44506939823 4 1.82 3302.18954737806 4 1.83 3596.89154188851 4 1.84 3897.91449594121 4 1.85 4204.65904868773 4 1.86 4516.55644040897 4 1.87 4833.0707015369 4 1.88 5153.69646453102 4 1.89 5477.9655305194 4 1.9 5805.41623638119 4 1.91 6135.63720239458 4 1.92 6468.2323011901 4 1.93 6802.83162804761 4 1.94 7139.09152804331 4 1.95 7476.68347090464 4 1.96 7815.30744144101 4 1.97 8154.6808271987 4 1.98 8494.54721639109 4 1.99 8834.65468728171 4 2 9174.78353983036 4 2.01 9514.72331147059 4 2.02 9854.28065206351 4 2.03 10193.2754780923 4 2.04 10531.5494315904 4 2.05 10868.9506424608 4 2.06 11205.3403307474 4 2.07 11540.5992995695 4 2.08 11874.6170647429 4 2.09 12207.2831223218 4 2.1 12538.5153290932 4 2.11 12868.2292867636 4 2.12 13196.3558735323 4 2.13 13522.8368314032 4 2.14 13847.6206358457 4 2.15 14170.6663939364 4 2.16 14491.9421277666 4 2.17 14811.4267291326 4 2.18 15129.1101221698 4 2.19 15444.9887588795 4 2.2 15759.07678658 4 2.21 16071.4056546603 4 2.22 16382.0094345868 4 2.23 16690.9612059477 4 2.24 16998.3223882407 4 2.25 17304.2168790985 4 2.26 17608.7790136515 4 2.27 17912.1805762518 4 2.28 18214.6932999416 4 2.29 18516.4857316071 4 2.3 18817.8512368345 4 2.31 19119.0328791724 4 2.32 19420.1905627619 4 2.33 19721.1535815868 4 2.34 20021.8496854679 4 2.35 20321.4924989841 4 2.36 20619.5779317186 4 2.37 20915.5129551082 4 2.38 21209.0072687308 4 2.39 21499.9623859847 4 2.4 21787.9325297541 4 2.41 22073.8798158156 4 2.42 22357.399465309 4 2.43 22638.5940600807 4 2.44 22917.5267905649 4 2.45 23194.3275297999 4 2.46 23194.3275297999 0 2.47 23194.3275297999 0 2.48 23194.3275297999 0 2.49 23194.3275297999 0 2.5 23194.3275297999 0 2.51 23194.3275297999 0 2.52 23194.3275297999 0 2.53 23194.3275297999 0 2.54 23194.3275297999 0 2.55 23194.3275297999 0 2.56 23194.3275297999 0 2.57 23194.3275297999 0 2.58 23194.3275297999 0 2.59 23194.3275297999 0 2.6 23194.3275297999 0 2.61 23194.3275297999 0 2.62 23194.3275297999 0 2.63 23194.3275297999 0 2.64 23194.3275297999 0 2.65 23194.3275297999 0 2.66 23194.3275297999 0 2.67 23194.3275297999 0 2.68 23194.3275297999 0 2.68999999999999 23194.3275297999 0 2.69999999999999 23194.3275297999 0 2.70999999999999 23194.3275297999 0 2.71999999999999 23194.3275297999 0 2.72999999999999 23194.3275297999 0 2.73999999999999 23194.3275297999 0 2.74999999999999 23194.3275297999 0 2.75999999999999 23194.3275297999 0 2.76999999999999 23194.3275297999 0 2.77999999999999 23194.3275297999 0 2.78999999999999 23194.3275297999 0 2.79999999999999 23194.3275297999 0 2.80999999999999 23194.3275297999 0 2.81999999999999 23194.3275297999 0 2.82999999999999 23194.3275297999 0 2.83999999999999 23194.3275297999 0 2.84999999999999 23194.3275297999 0 2.85999999999999 23194.3275297999 0 2.86999999999999 23194.3275297999 0 2.87999999999999 23194.3275297999 0 2.88999999999999 23194.3275297999 0 2.89999999999999 23194.3275297999 0 2.90999999999999 23194.3275297999 0 2.91999999999999 23194.3275297999 0 2.92999999999999 23194.3275297999 0 2.93999999999999 23194.3275297999 0 2.94999999999999 23194.3275297999 0 2.95999999999999 23194.3275297999 0 2.96999999999999 23194.3275297999 0 2.97999999999999 23194.3275297999 0 2.98999999999999 23194.3275297999 0 2.99999999999999 23194.3275297999 0 end abinitio poten 2 name "A 2PI" type grid lambda 1 mult 2 fit_factor 0 units cm-1 N 180 values 1.21 88994.6884225109 4 1.22 84115.2675175938 4 1.23 79479.9918018023 4 1.24 75077.8573085964 4 1.25 70898.2676742431 4 1.26 66931.0514108684 4 1.27 63166.4523701163 4 1.28 59595.1338830681 4 1.29 56208.1654232085 4 1.3 52997.0116072591 4 1.31 49953.5145189001 4 1.32 47069.8870406394 4 1.33 44338.6799742485 4 1.34 41752.7907325993 4 1.35 39305.4414315074 4 1.36 36990.1547091902 4 1.37 34800.7559146906 4 1.38 32731.3446058187 4 1.39 30776.2966558224 4 1.4 28930.2423545367 4 1.41 27188.0531724268 4 1.42 25544.8461828458 4 1.43 23995.9489460409 4 1.44 22536.9148662888 4 1.45 21163.4924904749 4 1.46 19871.6341708487 4 1.47 18657.4698327191 4 1.48 17517.3112813111 4 1.49 16447.6325601044 4 1.5 15445.0698323646 4 1.51 14506.4192013159 4 1.52 13628.5950136459 4 1.53 12808.6606088092 4 1.54 12043.7513341616 4 1.55 11331.0113851538 4 1.56 10631.038873006 4 1.57 10014.2162191424 4 1.58 9442.8588008921 4 1.59 8914.37915937433 4 1.6 8426.93489378287 4 1.61 7978.55168250133 4 1.62 7567.35153363074 4 1.63 7191.5330439095 4 1.64 6849.38891386866 4 1.65 6539.28189852238 4 1.66 6259.65348524467 4 1.67 6009.0196072476 4 1.68 5785.95957977914 4 1.69 5589.12493710231 4 1.7 5417.22186726246 4 1.71 5269.01997115579 4 1.72 5143.34790233863 4 1.73 5039.08677608389 4 1.74 4955.16359607811 4 1.75 4890.56220201263 4 1.76 4844.31238236226 4 1.77 4815.48318172746 4 1.78 4803.19177217154 4 1.79 4806.5946602432 4 1.8 4824.88546039061 4 1.81 4857.29496537415 4 1.82 4903.09330288875 4 1.83 4961.58116616553 4 1.84 5032.08984346435 4 1.85 5113.98340286622 4 1.86 5206.65651094911 4 1.87 5309.52783934927 4 1.88 5422.0444752788 4 1.89 5543.68192791325 4 1.9 5673.9375384835 4 1.91 5812.32610936846 4 1.92 5958.39745154994 4 1.93 6111.70788415216 4 1.94 6271.84434886192 4 1.95 6438.40673181583 4 1.96 6611.01950775911 4 1.97 6789.31970096889 4 1.98 6972.96200084784 4 1.99 7161.61640683857 4 2 7354.96604742382 4 2.01 7552.71367317331 4 2.02 7754.57303057871 4 2.03 7960.27094287373 4 2.04 8169.54298018432 4 2.05 8382.14221953278 4 2.06 8597.83043655275 4 2.07 8816.38265310209 4 2.08 9037.57577757488 4 2.09 9261.20914170572 4 2.1 9487.08157676702 4 2.11 9715.00520879835 4 2.12 9944.79653480895 4 2.13 10176.2807750713 4 2.14 10409.2918283585 4 2.15 10643.6725973473 4 2.16 10879.2657986398 4 2.17 11115.9272553594 4 2.18 11353.5151055061 4 2.19 11591.8918229678 4 2.2 11830.9065850065 4 2.21 12070.4660077891 4 2.22 12310.4347163116 4 2.23 12550.6905641413 4 2.24 12790.5848542971 4 2.25 13031.0623245333 4 2.26 13271.4854655921 4 2.27 13511.8340276347 4 2.28 13751.922416109 4 2.29 13991.8665283254 4 2.3 14231.6137153947 4 2.31 14471.2573402781 4 2.32 14710.9653397007 4 2.33 14950.9384309076 4 2.34 15191.2837131168 4 2.35 15432.3599184957 4 2.36 15674.1021235872 4 2.37 15916.3734512772 4 2.38 16158.9596427594 4 2.39 16401.6299773075 4 2.4 16644.1768861283 4 2.41 16886.4420022479 4 2.42 17128.2740126212 4 2.43 17369.5774778334 4 2.44 17610.276016306 4 2.45 17850.2888365918 4 2.46 17850.2888365918 0 2.47 17850.2888365918 0 2.48 17850.2888365918 0 2.49 17850.2888365918 0 2.5 17850.2888365918 0 2.51 17850.2888365918 0 2.52 17850.2888365918 0 2.53 17850.2888365918 0 2.54 17850.2888365918 0 2.55 17850.2888365918 0 2.56 17850.2888365918 0 2.57 17850.2888365918 0 2.58 17850.2888365918 0 2.59 17850.2888365918 0 2.6 17850.2888365918 0 2.61 17850.2888365918 0 2.62 17850.2888365918 0 2.63 17850.2888365918 0 2.64 17850.2888365918 0 2.65 17850.2888365918 0 2.66 17850.2888365918 0 2.67 17850.2888365918 0 2.68 17850.2888365918 0 2.68999999999999 17850.2888365918 0 2.69999999999999 17850.2888365918 0 2.70999999999999 17850.2888365918 0 2.71999999999999 17850.2888365918 0 2.72999999999999 17850.2888365918 0 2.73999999999999 17850.2888365918 0 2.74999999999999 17850.2888365918 0 2.75999999999999 17850.2888365918 0 2.76999999999999 17850.2888365918 0 2.77999999999999 17850.2888365918 0 2.78999999999999 17850.2888365918 0 2.79999999999999 17850.2888365918 0 2.80999999999999 17850.2888365918 0 2.81999999999999 17850.2888365918 0 2.82999999999999 17850.2888365918 0 2.83999999999999 17850.2888365918 0 2.84999999999999 17850.2888365918 0 2.85999999999999 17850.2888365918 0 2.86999999999999 17850.2888365918 0 2.87999999999999 17850.2888365918 0 2.88999999999999 17850.2888365918 0 2.89999999999999 17850.2888365918 0 2.90999999999999 17850.2888365918 0 2.91999999999999 17850.2888365918 0 2.92999999999999 17850.2888365918 0 2.93999999999999 17850.2888365918 0 2.94999999999999 17850.2888365918 0 2.95999999999999 17850.2888365918 0 2.96999999999999 17850.2888365918 0 2.97999999999999 17850.2888365918 0 2.98999999999999 17850.2888365918 0 2.99999999999999 17850.2888365918 0 end abinitio poten 3 name "B 2Sigma+" type grid lambda 0 mult 2 fit_factor 0 units cm-1 N 180 values 1.21 83937.5465782779 4.0 1.22 79851.498887549 4.0 1.23 75984.1888827906 4.0 1.24 72325.0889085888 4.0 1.25 68864.1970802223 4.0 1.26 65592.0031568539 4.0 1.27 62499.4603200515 4.0 1.28 59577.9548632673 4.0 1.29 56819.2955591953 4.0 1.3 54215.6744734351 4.0 1.31 51759.6649103939 4.0 1.32 49444.1842478004 4.0 1.33 47262.4941164786 4.0 1.34 45208.1674940236 4.0 1.35 43275.0822493312 4.0 1.36 41457.4101850891 4.0 1.37 39749.5929149101 4.0 1.38 38146.3331249236 4.0 1.39 36642.5813739862 4.0 1.4 35233.5361846413 4.0 1.41 33914.6110777225 4.0 1.42 32681.4411650064 4. 1.43 31529.8633611112 4. 1.44 30455.9186116551 4. 1.45 29455.8276761237 4. 1.46 28525.9955686159 4. 1.47 27662.99619492 4. 1.48 26863.563360162 4. 1.49 26124.5936026333 4. 1.5 25443.1234150052 4. 1.51 24816.3338881671 4. 1.52 24241.5361276082 4. 1.53 23716.1635866828 4. 1.54 23237.7541344556 4. 1.55 22803.8809664369 4. 1.56 22307.3297656768 4. 1.57 21953.5424718402 4. 1.58 21638.1711520472 4. 1.59 21359.3483136012 4. 1.6 21115.2917913508 4. 1.61 20904.3114502035 4. 1.62 20724.7958093287 4. 1.63 20575.2122464597 4. 1.64 20454.1025078436 4. 1.65 20360.0805194316 4. 1.66 20291.8279656076 4. 1.67 20248.0877819559 4. 1.68 20227.6640650254 4. 1.69 20229.4199347193 4. 1.7 20252.2709328479 4. 1.71 20295.1915870366 4. 1.72 20357.1891268587 4. 1.73 20437.3297704728 4. 1.74 20534.7233937852 4. 1.75 20648.5169385838 4. 1.76 20777.8988281081 4. 1.77 20922.0923534869 4. 1.78 21079.2510759829 4. 1.79 21250.8749868017 4. 1.8 21435.1898372649 4. 1.81 21631.5476464962 4. 1.82 21839.335248512 4. 1.83 22057.9548437588 4. 1.84 22286.8412504078 4. 1.85 22525.4511344297 4. 1.86 22773.265174289 4. 1.87 23029.7814716722 4. 1.88 23294.5243594484 4. 1.89 23567.031183977 4. 1.9 23846.856938516 4. 1.91 24133.5739350489 4. 1.92 24426.7764040338 4. 1.93 24726.0673213736 4. 1.94 25031.0759954941 4. 1.95 25341.4205976242 4. 1.96 25656.7545125715 4. 1.97 25976.7398578008 4. 1.98 26301.0518943015 4. 1.99 26629.3498797863 4. 2 26961.3675511413 4. 2.01 27296.7968856177 4. 2.02 27635.3486639119 4. 2.03 27976.755017039 4. 2.04 28320.7528377228 4. 2.05 28667.0899614373 4. 2.06 29015.5011496093 4. 2.07 29365.7978401446 4. 2.08 29717.7368055762 4. 2.09 30071.0968720736 4. 2.1 30425.6743759835 4. 2.11 30781.2767276602 4. 2.12 31137.7136098794 4. 2.13 31494.8188020092 4. 2.14 31852.4132827505 4. 2.15 32210.3443118268 4. 2.16 32568.4702231813 4. 2.17 32926.6670191262 4. 2.18 33284.804434026 4. 2.19 33642.7895820269 4. 2.2 34000.5300164821 4.0 2.21 34357.9813949403 4.0 2.22 34715.0892938454 4.0 2.23 35071.8684737582 4.0 2.24 35428.3272027041 4.0 2.25 35784.5735493371 4.0 2.26 36140.7526421543 4.0 2.27 36497.0740677666 4.0 2.28 36853.9368317346 4.0 2.29 37211.6268860044 4.0 2.3 37570.686307455 4.0 2.31 37931.6572914846 4.0 2.32 38294.7780808487 4.0 2.33 38660.3478548543 4.0 2.34 39028.3976019634 4.0 2.35 39397.2651172552 4.0 2.36 39766.1236953133 4.0 2.37 40133.6696741779 4. 2.38 40499.1071038735 4. 2.39 40862.0253184001 4. 2.4 41222.0392047243 4. 2.41 41579.4623240642 4. 2.42 41934.2200939105 4. 2.43 42286.3669138909 4. 2.44 42635.9310948978 4. 2.45 42983.0752661117 4.0 2.46 42983.0752661117 0 2.47 42983.0752661117 0 2.48 42983.0752661117 0 2.49 42983.0752661117 0 2.5 42983.0752661117 0 2.51 42983.0752661117 0 2.52 42983.0752661117 0 2.53 42983.0752661117 0 2.54 42983.0752661117 0 2.55 42983.0752661117 0 2.56 42983.0752661117 0 2.57 42983.0752661117 0 2.58 42983.0752661117 0 2.59 42983.0752661117 0 2.6 42983.0752661117 0 2.61 42983.0752661117 0 2.62 42983.0752661117 0 2.63 42983.0752661117 0 2.64 42983.0752661117 0 2.65 42983.0752661117 0 2.66 42983.0752661117 0 2.67 42983.0752661117 0 2.68 42983.0752661117 0 2.68999999999999 42983.0752661117 0 2.69999999999999 42983.0752661117 0 2.70999999999999 42983.0752661117 0 2.71999999999999 42983.0752661117 0 2.72999999999999 42983.0752661117 0 2.73999999999999 42983.0752661117 0 2.74999999999999 42983.0752661117 0 2.75999999999999 42983.0752661117 0 2.76999999999999 42983.0752661117 0 2.77999999999999 42983.0752661117 0 2.78999999999999 42983.0752661117 0 2.79999999999999 42983.0752661117 0 2.80999999999999 42983.0752661117 0 2.81999999999999 42983.0752661117 0 2.82999999999999 42983.0752661117 0 2.83999999999999 42983.0752661117 0 2.84999999999999 42983.0752661117 0 2.85999999999999 42983.0752661117 0 2.86999999999999 42983.0752661117 0 2.87999999999999 42983.0752661117 0 2.88999999999999 42983.0752661117 0 2.89999999999999 42983.0752661117 0 2.90999999999999 42983.0752661117 0 2.91999999999999 42983.0752661117 0 2.92999999999999 42983.0752661117 0 2.93999999999999 42983.0752661117 0 2.94999999999999 42983.0752661117 0 2.95999999999999 42983.0752661117 0 2.96999999999999 42983.0752661117 0 2.97999999999999 42983.0752661117 0 2.98999999999999 42983.0752661117 0 2.99999999999999 42983.0752661117 0 end abinitio spin-orbit 2 2 name "<+1|LSZ|-1>" spin 0.5 0.5 lambda 1 1 type grid factor 1.0 fit_factor 1e5 N 299 values 0.019999999999999 -71.782425082116 0 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52.5258778732691 1 1.72 51.8899028726753 1 1.73 51.2480774529721 1 1.74 50.6015659041564 1 1.75 49.9507143762009 1 1.76 49.295961760477 1 1.77 48.6385192113065 1 1.78 47.9802492609039 1 1.79 47.3200568427805 1 1.8 46.6591627379201 1 1.81 45.9980715874668 1 1.82 45.3382695892832 1 1.83 44.6795460433552 1 1.84 44.0241983714655 1 1.85 43.3685478664413 1 1.86 42.71896286826 1 1.87 42.0714171691385 1 1.88 41.428837604545 1 1.89 40.7900135143913 1 1.9 40.1551301834569 1 1.91 39.526565495552 1 1.92 38.9048584422533 1 1.93 38.2869584493133 1 1.94 37.6763453264954 1 1.95 37.0742198248144 1 1.96 36.4770679523964 1 1.97 35.8864542682253 1 1.98 35.3041523184942 1 1.99 34.7295743943195 1 2 34.1635910031598 1 2.01 33.6044361494564 1 2.02 33.0528539770969 1 2.03 32.509216653792 1 2.04 31.9739059332106 1 2.05 31.4477621248614 1 2.06 30.92849876637 1 2.07 30.4181407256545 1 2.08 29.916024902993 1 2.09 29.4228027675756 1 2.1 28.9363984353687 1 2.11 28.4587168346136 1 2.12 27.9908469431102 1 2.13 27.529950413016 1 2.14 27.0771967810868 1 2.15 26.632532944268 1 2.16 26.1959029142109 1 2.17 25.7691468076189 1 2.18 25.3500169502999 1 2.19 24.9373223045785 1 2.2 24.5323944366156 1 2.21 24.135152892684 1 2.22 23.745515128678 1 2.23 23.3622175970263 1 2.24 22.9871521870794 1 2.25 22.6213081971152 1 2.25999999999999 22.2598419200317 1 2.26999999999999 21.9075455291458 1 2.27999999999999 21.5624340212494 1 2.28999999999999 21.2228554768504 1 2.29999999999999 20.8916075682249 1 2.30999999999999 20.5681037391142 1 2.31999999999999 20.2498486999836 1 2.32999999999999 19.9382560300699 1 2.33999999999999 19.6332445986039 1 2.34999999999999 19.334736703484 1 2.35999999999999 19.043944420979 1 2.36999999999999 18.7592212659781 1 2.37999999999999 18.4793979356588 1 2.38999999999999 18.2072021865881 1 2.39999999999999 17.9405107883066 1 2.40999999999999 17.6805449580022 1 2.41999999999999 17.4262018264158 1 2.42999999999999 17.1770475236238 1 2.43999999999999 16.9346112215757 5 2.44999999999999 16.6985686782615 5 2.45999999999999 16.468146043873 5 2.46999999999999 16.2432930378062 5 2.47999999999999 16.0263132703748 5 2.48999999999999 15.8138637872149 5 2.49999999999999 15.6070953765674 5 2.50999999999999 15.4134820790393 5 2.51999999999999 15.2116180241797 5 2.52999999999999 15.0232731846966 5 2.53999999999999 14.8415762527263 5 2.54999999999999 14.6661792809169 5 2.55999999999999 14.4964137881358 5 2.56999999999999 14.3334424983249 5 2.57999999999999 14.1798886406943 5 2.58999999999999 14.0322857220603 5 2.59999999999999 13.8936650790288 5 2.60999999999999 13.7590832646269 5 2.61999999999999 13.6357164724097 5 2.62999999999999 13.5181624675117 5 2.63999999999999 13.4116655753455 5 2.64999999999999 13.3123350008089 5 2.65999999999999 13.2248735837112 5 2.66999999999999 13.1456975871268 5 2.67999999999999 13.0854167154224 5 2.68999999999999 13.0301048361736 5 2.69999999999999 12.9915541101118 5 2.70999999999999 12.9719653823149 5 2.71999999999998 12.9634274893026 5 2.72999999999998 12.980344361412 5 2.73999999999998 13.0181641628642 5 2.75 13.0181641628642 5 2.76 13.0181641628642 5 2.77 13.0181641628642 5 2.78 13.0181641628642 5 2.79 13.0181641628642 5 2.8 13.0181641628642 5 2.81 13.0181641628642 5 2.82 13.0181641628642 5 2.83 13.0181641628642 5 2.84 13.0181641628642 5 2.85 13.0181641628642 5 2.86 13.0181641628642 5 2.87 13.0181641628642 5 2.88 13.0181641628642 5 2.89 13.0181641628642 5 2.9 13.0181641628642 5 2.91 13.0181641628642 5 2.92 13.0181641628642 5 2.93 13.0181641628642 5 2.94 13.0181641628642 5 2.95 13.0181641628642 5 2.96 13.0181641628642 5 2.97 13.0181641628642 5 2.98 13.0181641628642 5 2.99 13.0181641628642 5 3 13.0181641628642 5 end abinitio spin-orbit 4 2 name "" spin 0.5 0.5 lambda 0 -1 type grid factor sqrt(2) fit_factor 0 N 299 values 0.02 45.363651984801 0 0.03 45.363651984801 0 0.04 45.363651984801 0 0.05 45.363651984801 1 0.06 45.363651984801 0 0.07 45.363651984801 1 0.08 45.363651984801 1 0.09 45.363651984801 1 0.1 45.363651984801 0 0.11 45.363651984801 0 0.12 45.363651984801 0 0.13 45.363651984801 0 0.14 45.363651984801 0 0.15 45.363651984801 0 0.16 45.363651984801 0 0.17 45.363651984801 1 0.18 45.363651984801 0 0.19 45.363651984801 0 0.2 45.363651984801 0 0.21 45.363651984801 0 0.22 45.363651984801 0 0.23 45.363651984801 0 0.24 45.363651984801 1 0.25 45.363651984801 0 0.26 45.363651984801 1 0.27 45.363651984801 1 0.28 45.363651984801 1 0.29 45.363651984801 0 0.3 45.363651984801 0 0.31 45.363651984801 1 0.32 45.363651984801 0 0.33 45.363651984801 0 0.34 45.363651984801 0 0.35 45.363651984801 0 0.36 45.363651984801 0 0.37 45.363651984801 0 0.38 45.363651984801 0 0.39 45.363651984801 0 0.4 45.363651984801 1 0.41 45.363651984801 1 0.42 45.363651984801 1 0.43 45.363651984801 0 0.44 45.363651984801 0 0.45 45.363651984801 0 0.46 45.363651984801 0 0.47 45.363651984801 0 0.48 45.363651984801 1 0.49 45.363651984801 0 0.5 45.363651984801 0 0.51 45.363651984801 0 0.52 45.363651984801 1 0.53 45.363651984801 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45.363651984801 0 0.98 45.363651984801 0 0.99 45.363651984801 0 1 45.363651984801 0 1.01 45.363651984801 0 1.02 45.363651984801 0 1.03 45.363651984801 0 1.04 45.363651984801 0 1.05 45.363651984801 0 1.06 45.363651984801 0 1.07 45.363651984801 0 1.08 45.363651984801 0 1.09 45.363651984801 0 1.1 45.363651984801 0 1.11 45.363651984801 0 1.12 45.363651984801 0 1.13 45.363651984801 0 1.14 45.363651984801 1 1.15 45.363651984801 0 1.16 45.363651984801 0 1.17 45.363651984801 1 1.18 45.363651984801 0 1.19 45.363651984801 0 1.2 45.363651984801 0 1.21 45.363651984801 1 1.22 45.616078570885 1 1.23 45.845822053688 1 1.24 46.051319150385 1 1.25 46.234362043452 1 1.26 46.392729656368 1 1.27 46.532795913705 1 1.28 46.650162378165 1 1.29 46.745699528238 1 1.3 46.822955322306 1 1.31 46.87856812623 1 1.32 46.917803041534 1 1.33 46.937782231907 1 1.34 46.937812487826 1 1.35 46.922238635119 1 1.36 46.886671927177 1 1.37 46.836856953617 1 1.38 46.770986538912 1 1.39 46.686664601831 1 1.4 46.589055924695 1 1.41 46.472446704272 1 1.42 46.341896539453 1 1.43 46.196831539036 1 1.44 46.038593509411 1 1.45 45.864165990239 1 1.46 45.67543799839 1 1.47 45.472643609256 1 1.48 45.256016837528 1 1.49 45.024826951874 1 1.5 44.782208915163 1 1.51 44.525523251197 1 1.52 44.255985505703 1 1.53 43.973869925247 1 1.54 43.678750362016 1 1.55 43.373375302299 1 1.56 43.054961679049 1 1.57 42.725497926995 1 1.58 42.384336076152 1 1.59 42.034346780197 1 1.6 41.673231727013 1 1.61 41.301119686991 1 1.62 40.919868464013 1 1.63 40.530237240867 1 1.64 40.131707507351 1 1.65 39.725019134067 1 1.66 39.310670056421 1 1.67 38.889133734521 1 1.68 38.460920695123 1 1.69 38.026544946565 1 1.7 37.58611824253 1 1.71 37.141404431965 1 1.72 36.69170219638 1 1.73 36.23786308977 1 1.74 35.780710389487 1 1.75 35.320488860524 1 1.76 34.857508845946 1 1.77 34.392626761187 1 1.78 33.927159615406 1 1.79 33.460333079663 1 1.8 32.99301037647 1 1.81 32.525548341002 1 1.82 32.058997873846 1 1.83 31.593209987593 1 1.84 31.129809204765 1 1.85 30.666194286574 1 1.86 30.206868329403 1 1.87 29.748984374426 1 1.88 29.29461200685 1 1.89 28.842895160717 1 1.9 28.393964852151 1 1.91 27.949502498919 1 1.92 27.50988922562 1 1.93 27.072967950517 1 1.94 26.641199270691 1 1.95 26.215432245327 1 1.96 25.793182106942 1 1.97 25.375555165803 1 1.98 24.96380550845 1 1.99 24.557517561946 1 2 24.157306868018 1 2.01 23.761924679231 1 2.02 23.371897184774 1 2.03 22.987487546959 1 2.04 22.608965706394 1 2.05 22.236925851631 1 2.06 21.86975120962 1 2.07 21.508873578197 1 2.08 21.153824075052 1 2.09 20.805063358467 1 2.1 20.461123556765 1 2.11 20.123351657623 1 2.12 19.792517684628 1 2.13 19.466614622773 1 2.14 19.146469459429 1 2.15 18.832044645066 1 2.16 18.523300589943 1 2.17 18.221538453059 1 2.18 17.925168888751 1 2.19 17.633349706202 1 2.2 17.347022464874 1 2.21 17.066130275391 1 2.22 16.790614770256 1 2.23 16.519582486413 1 2.24 16.254371191651 1 2.25 15.995680425491 1 2.25999999999999 15.740085169795 1 2.26999999999999 15.490974002812 1 2.27999999999999 15.246943315313 1 2.28999999999999 15.006825023823 1 2.29999999999999 14.77259738138 1 2.30999999999999 14.543845630076 1 2.31999999999999 14.31880533376 1 2.32999999999999 14.098476043896 1 2.33999999999999 13.882800392367 1 2.34999999999999 13.67172343549 1 2.35999999999999 13.466102240614 1 2.36999999999999 13.264772566952 1 2.37999999999999 13.066907592549 1 2.38999999999999 12.874436132571 1 2.39999999999999 12.685856836362 1 2.40999999999999 12.502033234877 1 2.41999999999999 12.322185481784 1 2.42999999999999 12.146006784718 1 2.43999999999999 11.974578431534 5 2.44999999999999 11.807671148508 5 2.45999999999999 11.644737741193 5 2.46999999999999 11.485742655833 5 2.47999999999999 11.332314790902 5 2.48999999999999 11.1820903207 5 2.49999999999999 11.035882975396 5 2.50999999999999 10.898977699786 5 2.51999999999999 10.756238257717 5 2.52999999999999 10.623058344517 5 2.53999999999999 10.4945792118 5 2.54999999999999 10.370554823634 5 2.55999999999999 10.250512492477 5 2.56999999999999 10.135274388313 5 2.57999999999999 10.026695414305 5 2.58999999999999 9.922324389616 5 2.59999999999999 9.824304792916 5 2.60999999999999 9.729141079328 5 2.61999999999999 9.641907583978 5 2.62999999999999 9.558784349959 5 2.63999999999999 9.483479675333 5 2.64999999999999 9.413242352499 5 2.65999999999999 9.351397791377 5 2.66999999999999 9.295411907285 5 2.67999999999999 9.252786894127 5 2.68999999999999 9.21367548923 5 2.69999999999999 9.186416009412 5 2.70999999999999 9.172564687152 5 2.71999999999998 9.166527485106 5 2.72999999999998 9.178489520091 5 2.73999999999998 9.205232158161 5 2.75 9.205232158161 5 2.76 9.205232158161 5 2.77 9.205232158161 5 2.78 9.205232158161 5 2.79 9.205232158161 5 2.8 9.205232158161 5 2.81 9.205232158161 5 2.82 9.205232158161 5 2.83 9.205232158161 5 2.84 9.205232158161 5 2.85 9.205232158161 5 2.86 9.205232158161 5 2.87 9.205232158161 5 2.88 9.205232158161 5 2.89 9.205232158161 5 2.9 9.205232158161 5 2.91 9.205232158161 5 2.92 9.205232158161 5 2.93 9.205232158161 5 2.94 9.205232158161 5 2.95 9.205232158161 5 2.96 9.205232158161 5 2.97 9.205232158161 5 2.98 9.205232158161 5 2.99 9.205232158161 5 3 9.205232158161 5 end abinitio LxLy 3 2 name "<2.1|Lx+iLy|-L>" lambda 0 -1 spin 0.5 0.5 type grid fit_factor 1e5 factor 1 N 299 values 0.02 -1.33310421989761 5 0.029999999999999 -1.33310421989761 5 0.039999999999999 -1.33310421989761 5 0.049999999999999 -1.33310421989761 5 0.059999999999999 -1.33310421989761 5 0.069999999999999 -1.33310421989761 5 0.079999999999999 -1.33310421989761 5 0.089999999999999 -1.33310421989761 5 0.099999999999999 -1.33310421989761 5 0.109999999999999 -1.33310421989761 5 0.119999999999999 -1.33310421989761 5 0.129999999999999 -1.33310421989761 5 0.139999999999999 -1.33310421989761 5 0.149999999999999 -1.33310421989761 5 0.159999999999999 -1.33310421989761 5 0.169999999999999 -1.33310421989761 5 0.179999999999999 -1.33310421989761 5 0.189999999999999 -1.33310421989761 5 0.199999999999999 -1.33310421989761 5 0.209999999999999 -1.33310421989761 5 0.219999999999999 -1.33310421989761 5 0.229999999999999 -1.33310421989761 5 0.239999999999999 -1.33310421989761 5 0.249999999999999 -1.33310421989761 5 0.259999999999999 -1.33310421989761 5 0.269999999999999 -1.33310421989761 5 0.279999999999999 -1.33310421989761 5 0.289999999999999 -1.33310421989761 5 0.299999999999999 -1.33310421989761 5 0.309999999999999 -1.33310421989761 5 0.319999999999999 -1.33310421989761 5 0.329999999999999 -1.33310421989761 5 0.339999999999999 -1.33310421989761 5 0.349999999999999 -1.33310421989761 5 0.359999999999999 -1.33310421989761 5 0.369999999999999 -1.33310421989761 5 0.379999999999999 -1.33310421989761 5 0.389999999999999 -1.33310421989761 5 0.399999999999999 -1.33310421989761 5 0.409999999999999 -1.33310421989761 5 0.419999999999999 -1.33310421989761 5 0.429999999999999 -1.33310421989761 5 0.439999999999999 -1.33310421989761 5 0.449999999999999 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-1.22557626615148 0 2.95999999999999 -1.22557626615148 0 2.96999999999999 -1.22557626615148 0 2.97999999999999 -1.22557626615148 1 2.98999999999999 -1.22557626615148 0 2.99999999999999 -1.22557626615148 0 end abinitio LxLy 4 2 name "<2.1|Lx+iLy|-L>" lambda 0 -1 spin 0.5 0.5 type grid fit_factor 0 factor sqrt(2) N 299 values 0.019999999999999 -0.942647033918 5 0.029999999999999 -0.942647033918 5 0.039999999999999 -0.942647033918 5 0.049999999999999 -0.942647033918 5 0.059999999999999 -0.942647033918 5 0.069999999999999 -0.942647033918 5 0.079999999999999 -0.942647033918 5 0.089999999999999 -0.942647033918 5 0.099999999999999 -0.942647033918 5 0.109999999999999 -0.942647033918 5 0.119999999999999 -0.942647033918 5 0.129999999999999 -0.942647033918 5 0.139999999999999 -0.942647033918 5 0.149999999999999 -0.942647033918 5 0.159999999999999 -0.942647033918 5 0.169999999999999 -0.942647033918 5 0.179999999999999 -0.942647033918 5 0.189999999999999 -0.942647033918 5 0.199999999999999 -0.942647033918 5 0.209999999999999 -0.942647033918 5 0.219999999999999 -0.942647033918 5 0.229999999999999 -0.942647033918 5 0.239999999999999 -0.942647033918 5 0.249999999999999 -0.942647033918 5 0.259999999999999 -0.942647033918 5 0.269999999999999 -0.942647033918 5 0.279999999999999 -0.942647033918 5 0.289999999999999 -0.942647033918 5 0.299999999999999 -0.942647033918 5 0.309999999999999 -0.942647033918 5 0.319999999999999 -0.942647033918 5 0.329999999999999 -0.942647033918 5 0.339999999999999 -0.942647033918 5 0.349999999999999 -0.942647033918 5 0.359999999999999 -0.942647033918 5 0.369999999999999 -0.942647033918 5 0.379999999999999 -0.942647033918 5 0.389999999999999 -0.942647033918 5 0.399999999999999 -0.942647033918 5 0.409999999999999 -0.942647033918 5 0.419999999999999 -0.942647033918 5 0.429999999999999 -0.942647033918 5 0.439999999999999 -0.942647033918 5 0.449999999999999 -0.942647033918 5 0.459999999999999 -0.942647033918 5 0.469999999999999 -0.942647033918 5 0.479999999999999 -0.942647033918 5 0.489999999999999 -0.942647033918 5 0.499999999999999 -0.942647033918 5 0.509999999999999 -0.942647033918 5 0.519999999999999 -0.942647033918 5 0.529999999999999 -0.942647033918 5 0.539999999999999 -0.942647033918 5 0.549999999999999 -0.942647033918 5 0.559999999999999 -0.942647033918 5 0.569999999999999 -0.942647033918 5 0.579999999999999 -0.942647033918 5 0.589999999999999 -0.942647033918 5 0.6 -0.942647033918 5 0.609999999999999 -0.942647033918 5 0.619999999999999 -0.942647033918 5 0.629999999999999 -0.942647033918 5 0.639999999999999 -0.942647033918 5 0.65 -0.942647033918 0 0.659999999999999 -0.942647033918 0 0.67 -0.942647033918 0 0.679999999999999 -0.942647033918 0 0.69 -0.942647033918 0 0.7 -0.942647033918 0 0.71 -0.942647033918 0 0.72 -0.942647033918 0 0.73 -0.942647033918 0 0.74 -0.942647033918 0 0.75 -0.942647033918 0 0.76 -0.942647033918 0 0.77 -0.942647033918 0 0.78 -0.942647033918 0 0.79 -0.942647033918 0 0.8 -0.942647033918 0 0.81 -0.942647033918 5 0.82 -0.942647033918 5 0.83 -0.942647033918 5 0.84 -0.942647033918 5 0.85 -0.942647033918 5 0.86 -0.942647033918 5 0.87 -0.942647033918 5 0.88 -0.942647033918 0 0.89 -0.942647033918 5 0.9 -0.942647033918 5 0.91 -0.942647033918 5 0.92 -0.942647033918 5 0.93 -0.942647033918 5 0.94 -0.942647033918 5 0.95 -0.942647033918 5 0.96 -0.942647033918 0 0.97 -0.942647033918 0 0.98 -0.942647033918 0 0.99 -0.942647033918 0 1 -0.942647033918 0 1.01 -0.942647033918 0 1.02 -0.942647033918 0 1.03 -0.942647033918 0 1.04 -0.942647033918 0 1.05 -0.942647033918 0 1.06 -0.942647033918 0 1.07 -0.942647033918 0 1.08 -0.942647033918 0 1.09 -0.942647033918 0 1.1 -0.942647033918 0 1.11 -0.942647033918 0 1.12 -0.942647033918 0 1.13 -0.942647033918 0 1.14 -0.942647033918 0 1.15 -0.942647033918 0 1.16 -0.942647033918 0 1.17 -0.942647033918 1 1.18 -0.942647033918 0 1.19 -0.942647033918 0 1.2 -0.942647033918 0 1.21 -0.942647033918 1 1.22 -0.944682847746 1 1.23 -0.946505779478 1 1.24 -0.948191154467 1 1.25 -0.949702852846 1 1.26 -0.951084120466 1 1.27 -0.952311897241 1 1.28 -0.953412446127 1 1.29 -0.954388591908 1 1.3 -0.955224473331 1 1.31 -0.955938844943 1 1.32 -0.956515185111 1 1.33 -0.956960087457 1 1.34 -0.957293160501 1 1.35 -0.957480833398 1 1.36 -0.957563493324 1 1.37 -0.957494945818 1 1.38 -0.957295882095 1 1.39 -0.956967074799 1 1.4 -0.95649290784 1 1.41 -0.955896813648 1 1.42 -0.955155944803 1 1.43 -0.954267000356 1 1.44 -0.953227273057 1 1.45 -0.952046184714 1 1.46 -0.950715296337 1 1.47 -0.949232471121 1 1.48 -0.947595683475 1 1.49 -0.945801355913 1 1.5 -0.943852801147 1 1.51 -0.941743402707 1 1.52 -0.939473434691 1 1.53 -0.93704180695 1 1.54 -0.934448871956 1 1.55 -0.931684026861 1 1.56 -0.92877062051 1 1.57 -0.925687467311 1 1.58 -0.922448003223 1 1.59 -0.919031189269 1 1.6 -0.91546244807 1 1.61 -0.911735224533 1 1.62 -0.907864523675 1 1.63 -0.903820468659 1 1.64 -0.899632279039 1 1.65 -0.895302122651 1 1.66 -0.89081555149 1 1.67 -0.886195048858 1 1.68 -0.881438982833 1 1.69 -0.876552182474 1 1.7 -0.871558494509 1 1.71 -0.866407344766 1 1.72 -0.861160518682 1 1.73 -0.855820849545 1 1.74 -0.850348033723 1 1.75 -0.844794880517 1 1.76 -0.839174598292 1 1.77 -0.833454904397 1 1.78 -0.827640394647 1 1.79 -0.821755464876 1 1.8 -0.815822286848 1 1.81 -0.809852853237 1 1.82 -0.803794682191 1 1.83 -0.797713381146 1 1.84 -0.791615042604 1 1.85 -0.785447778163 1 1.86 -0.779292861681 1 1.87 -0.77309432562 1 1.88 -0.766917194127 1 1.89 -0.760704989231 1 1.9 -0.754486147492 1 1.91 -0.748288572728 1 1.92 -0.742093626194 1 1.93 -0.735900323416 1 1.94 -0.729716248942 1 1.95 -0.723597469663 1 1.96 -0.717461169264 1 1.97 -0.711382059921 1 1.98 -0.70531865463 1 1.99 -0.699295413124 1 2 -0.693301575482 1 2.01 -0.687357307837 1 2.02 -0.681476977651 1 2.03 -0.675636845327 1 2.04 -0.669811188429 1 2.05 -0.66406406989 1 2.06 -0.658371206653 1 2.07 -0.65272072632 1 2.08 -0.647123210055 1 2.09 -0.641579065679 1 2.1 -0.636103038819 1 2.11 -0.630632844797 1 2.12 -0.625314118963 1 2.13 -0.620012128899 1 2.14 -0.614771222487 1 2.15 -0.609592251667 1 2.16 -0.60447584322 1 2.17 -0.599430458614 1 2.18 -0.594511068202 1 2.19 -0.58959076788 1 2.2 -0.584735180813 1 2.21 -0.579944658641 1 2.22 -0.575219484051 1 2.23 -0.570503701482 1 2.24 -0.565917038377 1 2.25 -0.561459694342 1 2.25999999999999 -0.556880146214 1 2.26999999999999 -0.552541319978 1 2.27999999999999 -0.548279995189 1 2.28999999999999 -0.543951988257 1 2.29999999999999 -0.539829318377 1 2.30999999999999 -0.535755865406 1 2.31999999999999 -0.53170481358 1 2.32999999999999 -0.527722656676 1 2.33999999999999 -0.523809825434 1 2.34999999999999 -0.519966814759 1 2.35999999999999 -0.516168621116 1 2.36999999999999 -0.512540813364 1 2.37999999999999 -0.508827788062 1 2.38999999999999 -0.505365442954 1 2.39999999999999 -0.501888384887 1 2.40999999999999 -0.498473625536 1 2.41999999999999 -0.495148008765 1 2.42999999999999 -0.491912420345 1 2.43999999999999 -0.488743303319 1 2.44999999999999 -0.485688764635 1 2.45999999999999 -0.482687397287 1 2.46999999999999 -0.479780262299 1 2.47999999999999 -0.477014436779 1 2.48999999999999 -0.474286530412 1 2.49999999999999 -0.471628505137 1 2.50999999999999 -0.469118661649 1 2.51999999999999 -0.466632996905 1 2.52999999999999 -0.464307359778 1 2.53999999999999 -0.462127020703 1 2.54999999999999 -0.460086521052 1 2.55999999999999 -0.458098006418 1 2.56999999999999 -0.456257236625 1 2.57999999999999 -0.454637826664 1 2.58999999999999 -0.453167730591 1 2.59999999999999 -0.451917689991 1 2.60999999999999 -0.450677384807 1 2.61999999999999 -0.449724068625 1 2.62999999999999 -0.448926296978 1 2.63999999999999 -0.448428395336 1 2.64999999999999 -0.448100467348 1 2.65999999999999 -0.448092053751 1 2.66999999999999 -0.448305058726 1 2.67999999999999 -0.449078865752 1 2.68999999999999 -0.449990237408 1 2.69999999999999 -0.451331403537 1 2.70999999999999 -0.453344976291 1 2.71999999999998 -0.455635288477 1 2.72999999999998 -0.458723421545 1 2.73999999999998 -0.462452766439 1 2.74999999999999 -0.462452766439 1 2.75999999999999 -0.462452766439 1 2.76999999999999 -0.462452766439 1 2.77999999999999 -0.462452766439 1 2.78999999999999 -0.462452766439 1 2.79999999999999 -0.462452766439 1 2.80999999999999 -0.462452766439 0 2.81999999999999 -0.462452766439 0 2.82999999999999 -0.462452766439 0 2.83999999999999 -0.462452766439 0 2.84999999999999 -0.462452766439 0 2.85999999999999 -0.462452766439 1 2.86999999999999 -0.462452766439 0 2.87999999999999 -0.462452766439 0 2.88999999999999 -0.462452766439 0 2.89999999999999 -0.462452766439 0 2.90999999999999 -0.462452766439 1 2.91999999999999 -0.462452766439 5 2.92999999999999 -0.462452766439 5 2.93999999999999 -0.462452766439 5 2.94999999999999 -0.462452766439 5 2.95999999999999 -0.462452766439 5 2.96999999999999 -0.462452766439 5 2.97999999999999 -0.462452766439 5 2.98999999999999 -0.462452766439 5 2.99999999999999 -0.462452766439 1 end abinitio spin-spin 1 1 name "ss 11" lambda 0 0 spin 0.5 0.5 type grid factor 1.0 fit_factor 0 N 125 values 1.21 0.007578209191 0.0 1.22 0.009019909818 0.0 1.23 0.010645552764 0.0 1.24 0.01250586717 0.0 1.25 0.014630670106 0.0 1.26 0.017035846037 0.0 1.27 0.019728111861 0.0 1.28 0.022708144666 0.0 1.29 0.025972656833 0.1 1.3 0.029515804497 0.1 1.31 0.033330105005 0.1 1.32 0.037407145045 0.2 1.33 0.041737978026 0.2 1.34 0.046313420437 0.4 1.35 0.051124247147 0.3 1.36 0.056161314937 0.3 1.37 0.061415638521 0.5 1.38 0.066878409302 0.6 1.39 0.072541137617 0.7 1.4 0.078395102454 0.8 1.41 0.084432233405 1.0 1.42 0.090644319474 1. 1.43 0.097023268936 1. 1.44 0.103561490195 1. 1.45 0.110249832818 1. 1.46 0.117080460263 1. 1.47 0.124044741885 1. 1.48 0.131134532906 1. 1.49 0.138338351541 1. 1.5 0.145643995526 2. 1.51 0.153041294604 2. 1.52 0.160507531099 2. 1.53 0.168023961304 2. 1.54 0.175542547744 2. 1.55 0.182971419349 2. 1.56 0.185479710964 2. 1.57 0.193418900019 2. 1.58 0.201448355771 2. 1.59 0.209560464006 2. 1.6 0.217749568453 4. 1.61 0.226009727311 4. 1.62 0.2343351944 4. 1.63 0.242719892757 4. 1.64 0.251157908262 4. 1.65 0.25964307961 4. 1.66 0.268169126124 4. 1.67 0.276729704126 4. 1.68 0.285318363886 4. 1.69 0.293928563441 2. 1.7 0.302553661854 2. 1.71 0.311186889217 2. 1.72 0.319821517752 2. 1.73 0.328450635216 2. 1.74 0.337067297899 2. 1.75 0.345664312178 2. 1.76 0.354235068085 2. 1.77 0.362772312483 2. 1.78 0.37125796817 2. 1.79 0.3797064686 2. 1.8 0.388100401416 2. 1.81 0.396432661637 2. 1.82 0.404696997606 2. 1.83 0.412885710718 2. 1.84 0.420992479352 2. 1.85 0.429010725303 2. 1.86 0.436934006906 2. 1.87 0.444756037121 2. 1.88 0.452470704025 2. 1.89 0.460072327667 2. 1.9 0.467554713625 2. 1.91 0.474912561572 2. 1.92 0.482140580551 2. 1.93 0.489233703716 2. 1.94 0.496187170769 2. 1.95 0.502995910436 2. 1.96 0.509656239679 2. 1.97 0.516163369688 2. 1.98 0.522514000848 2. 1.99 0.528704764445 2. 2 0.534731230326 2. 2.01 0.540590588783 2. 2.02 0.546279637697 2. 2.03 0.551795571108 4. 2.04 0.55713556335 4. 2.05 0.562296933763 4. 2.06 0.567277796004 4. 2.07 0.572074146488 4. 2.08 0.576684414908 4. 2.09 0.581105553204 4. 2.10 0.585335123607 4. 2.11 0.589370311999 4. 2.12 0.59320807798 4. 2.13 0.596845140653 4. 2.14 0.60027787656 4. 2.15 0.603501940031 4. 2.16 0.606512929421 4. 2.17 0.609304945828 4. 2.18 0.61187198199 4. 2.19 0.614206545318 4. 2.20 0.616295363154 0.9 2.21 0.61813595401 0.8 2.22 0.619713005129 0.8 2.23 0.621011916316 0.8 2.24 0.622016400754 0.8 2.25 0.622681531556 0.8 2.26 0.623012755693 0.8 2.27 0.622998076196 0.7 2.28 0.622552667031 0.7 2.29 0.621723283457 0.7 2.30 0.620463072389 0.7 2.31 0.618785112113 0.6 2.32 0.616742926914 0.6 2.33 0.614396788532 0.6 2.34 0.611796003801 0.6 2.35 0.609201404962 0.6 2.36 0.606677762768 0.6 2.37 0.604316405476 0.5 2.38 0.602129213886 0.4 2.39 0.600092245324 0.3 2.40 0.598194362557 0.2 2.41 0.596341044889 0.1 2.42 0.594541580837 0.0 2.43 0.59275665719 0.0 2.44 0.59096662713 0.0 2.45 0.589333717366 0.0 end abinitio spin-spin-o 1 1 name "ss-o 11" lambda 0 0 spin 0.5 0.5 type grid factor 1.0 fit_factor 0 N 125 values 1.21 0.007578209191 0.0 1.22 0.009019909818 0.0 1.23 0.010645552764 0.0 1.24 0.01250586717 0.0 1.25 0.014630670106 0.0 1.26 0.017035846037 0.0 1.27 0.019728111861 0.0 1.28 0.022708144666 0.0 1.29 0.025972656833 0.1 1.3 0.029515804497 0.1 1.31 0.033330105005 0.1 1.32 0.037407145045 0.2 1.33 0.041737978026 0.2 1.34 0.046313420437 0.4 1.35 0.051124247147 0.3 1.36 0.056161314937 0.3 1.37 0.061415638521 0.5 1.38 0.066878409302 0.6 1.39 0.072541137617 0.7 1.4 0.078395102454 0.8 1.41 0.084432233405 1.0 1.42 0.090644319474 1. 1.43 0.097023268936 1. 1.44 0.103561490195 1. 1.45 0.110249832818 1. 1.46 0.117080460263 1. 1.47 0.124044741885 1. 1.48 0.131134532906 1. 1.49 0.138338351541 1. 1.5 0.145643995526 2. 1.51 0.153041294604 2. 1.52 0.160507531099 2. 1.53 0.168023961304 2. 1.54 0.175542547744 2. 1.55 0.182971419349 2. 1.56 0.185479710964 2. 1.57 0.193418900019 2. 1.58 0.201448355771 2. 1.59 0.209560464006 2. 1.6 0.217749568453 4. 1.61 0.226009727311 4. 1.62 0.2343351944 4. 1.63 0.242719892757 4. 1.64 0.251157908262 4. 1.65 0.25964307961 4. 1.66 0.268169126124 4. 1.67 0.276729704126 4. 1.68 0.285318363886 4. 1.69 0.293928563441 2. 1.7 0.302553661854 2. 1.71 0.311186889217 2. 1.72 0.319821517752 2. 1.73 0.328450635216 2. 1.74 0.337067297899 2. 1.75 0.345664312178 2. 1.76 0.354235068085 2. 1.77 0.362772312483 2. 1.78 0.37125796817 2. 1.79 0.3797064686 2. 1.8 0.388100401416 2. 1.81 0.396432661637 2. 1.82 0.404696997606 2. 1.83 0.412885710718 2. 1.84 0.420992479352 2. 1.85 0.429010725303 2. 1.86 0.436934006906 2. 1.87 0.444756037121 2. 1.88 0.452470704025 2. 1.89 0.460072327667 2. 1.9 0.467554713625 2. 1.91 0.474912561572 2. 1.92 0.482140580551 2. 1.93 0.489233703716 2. 1.94 0.496187170769 2. 1.95 0.502995910436 2. 1.96 0.509656239679 2. 1.97 0.516163369688 2. 1.98 0.522514000848 2. 1.99 0.528704764445 2. 2 0.534731230326 2. 2.01 0.540590588783 2. 2.02 0.546279637697 2. 2.03 0.551795571108 4. 2.04 0.55713556335 4. 2.05 0.562296933763 4. 2.06 0.567277796004 4. 2.07 0.572074146488 4. 2.08 0.576684414908 4. 2.09 0.581105553204 4. 2.10 0.585335123607 4. 2.11 0.589370311999 4. 2.12 0.59320807798 4. 2.13 0.596845140653 4. 2.14 0.60027787656 4. 2.15 0.603501940031 4. 2.16 0.606512929421 4. 2.17 0.609304945828 4. 2.18 0.61187198199 4. 2.19 0.614206545318 4. 2.20 0.616295363154 0.9 2.21 0.61813595401 0.8 2.22 0.619713005129 0.8 2.23 0.621011916316 0.8 2.24 0.622016400754 0.8 2.25 0.622681531556 0.8 2.26 0.623012755693 0.8 2.27 0.622998076196 0.7 2.28 0.622552667031 0.7 2.29 0.621723283457 0.7 2.30 0.620463072389 0.7 2.31 0.618785112113 0.6 2.32 0.616742926914 0.6 2.33 0.614396788532 0.6 2.34 0.611796003801 0.6 2.35 0.609201404962 0.6 2.36 0.606677762768 0.6 2.37 0.604316405476 0.5 2.38 0.602129213886 0.4 2.39 0.600092245324 0.3 2.40 0.598194362557 0.2 2.41 0.596341044889 0.1 2.42 0.594541580837 0.0 2.43 0.59275665719 0.0 2.44 0.59096662713 0.0 2.45 0.589333717366 0.0 end abinitio bobrot 1 1 name "bobrot" lambda 0 0 spin 0.5 0.5 type grid factor 1 fit_factor 0 N 125 values 1.21 0.007578209191 0.0 1.22 0.009019909818 0.0 1.23 0.010645552764 0.0 1.24 0.01250586717 0.0 1.25 0.014630670106 0.0 1.26 0.017035846037 0.0 1.27 0.019728111861 0.0 1.28 0.022708144666 0.0 1.29 0.025972656833 0.1 1.3 0.029515804497 0.1 1.31 0.033330105005 0.1 1.32 0.037407145045 0.2 1.33 0.041737978026 0.2 1.34 0.046313420437 0.4 1.35 0.051124247147 0.3 1.36 0.056161314937 0.3 1.37 0.061415638521 0.5 1.38 0.066878409302 0.6 1.39 0.072541137617 0.7 1.4 0.078395102454 0.8 1.41 0.084432233405 1.0 1.42 0.090644319474 1. 1.43 0.097023268936 1. 1.44 0.103561490195 1. 1.45 0.110249832818 1. 1.46 0.117080460263 1. 1.47 0.124044741885 1. 1.48 0.131134532906 1. 1.49 0.138338351541 1. 1.5 0.145643995526 2. 1.51 0.153041294604 2. 1.52 0.160507531099 2. 1.53 0.168023961304 2. 1.54 0.175542547744 2. 1.55 0.182971419349 2. 1.56 0.185479710964 2. 1.57 0.193418900019 2. 1.58 0.201448355771 2. 1.59 0.209560464006 2. 1.6 0.217749568453 4. 1.61 0.226009727311 4. 1.62 0.2343351944 4. 1.63 0.242719892757 4. 1.64 0.251157908262 4. 1.65 0.25964307961 4. 1.66 0.268169126124 4. 1.67 0.276729704126 4. 1.68 0.285318363886 4. 1.69 0.293928563441 2. 1.7 0.302553661854 2. 1.71 0.311186889217 2. 1.72 0.319821517752 2. 1.73 0.328450635216 2. 1.74 0.337067297899 2. 1.75 0.345664312178 2. 1.76 0.354235068085 2. 1.77 0.362772312483 2. 1.78 0.37125796817 2. 1.79 0.3797064686 2. 1.8 0.388100401416 2. 1.81 0.396432661637 2. 1.82 0.404696997606 2. 1.83 0.412885710718 2. 1.84 0.420992479352 2. 1.85 0.429010725303 2. 1.86 0.436934006906 2. 1.87 0.444756037121 2. 1.88 0.452470704025 2. 1.89 0.460072327667 2. 1.9 0.467554713625 2. 1.91 0.474912561572 2. 1.92 0.482140580551 2. 1.93 0.489233703716 2. 1.94 0.496187170769 2. 1.95 0.502995910436 2. 1.96 0.509656239679 2. 1.97 0.516163369688 2. 1.98 0.522514000848 2. 1.99 0.528704764445 2. 2 0.534731230326 2. 2.01 0.540590588783 2. 2.02 0.546279637697 2. 2.03 0.551795571108 4. 2.04 0.55713556335 4. 2.05 0.562296933763 4. 2.06 0.567277796004 4. 2.07 0.572074146488 4. 2.08 0.576684414908 4. 2.09 0.581105553204 4. 2.10 0.585335123607 4. 2.11 0.589370311999 4. 2.12 0.59320807798 4. 2.13 0.596845140653 4. 2.14 0.60027787656 4. 2.15 0.603501940031 4. 2.16 0.606512929421 4. 2.17 0.609304945828 4. 2.18 0.61187198199 4. 2.19 0.614206545318 4. 2.20 0.616295363154 0.9 2.21 0.61813595401 0.8 2.22 0.619713005129 0.8 2.23 0.621011916316 0.8 2.24 0.622016400754 0.8 2.25 0.622681531556 0.8 2.26 0.623012755693 0.8 2.27 0.622998076196 0.7 2.28 0.622552667031 0.7 2.29 0.621723283457 0.7 2.30 0.620463072389 0.7 2.31 0.618785112113 0.6 2.32 0.616742926914 0.6 2.33 0.614396788532 0.6 2.34 0.611796003801 0.6 2.35 0.609201404962 0.6 2.36 0.606677762768 0.6 2.37 0.604316405476 0.5 2.38 0.602129213886 0.4 2.39 0.600092245324 0.3 2.40 0.598194362557 0.2 2.41 0.596341044889 0.1 2.42 0.594541580837 0.0 2.43 0.59275665719 0.0 2.44 0.59096662713 0.0 2.45 0.589333717366 0.0 end abinitio bobrot 3 3 name "bobrot" lambda 0 0 spin 0.5 0.5 type grid factor 1 fit_factor 0 N 125 values 1.21 0.007578209191 0.0 1.22 0.009019909818 0.0 1.23 0.010645552764 0.0 1.24 0.01250586717 0.0 1.25 0.014630670106 0.0 1.26 0.017035846037 0.0 1.27 0.019728111861 0.0 1.28 0.022708144666 0.0 1.29 0.025972656833 0.1 1.3 0.029515804497 0.1 1.31 0.033330105005 0.1 1.32 0.037407145045 0.2 1.33 0.041737978026 0.2 1.34 0.046313420437 0.4 1.35 0.051124247147 0.3 1.36 0.056161314937 0.3 1.37 0.061415638521 0.5 1.38 0.066878409302 0.6 1.39 0.072541137617 0.7 1.4 0.078395102454 0.8 1.41 0.084432233405 1.0 1.42 0.090644319474 1. 1.43 0.097023268936 1. 1.44 0.103561490195 1. 1.45 0.110249832818 1. 1.46 0.117080460263 1. 1.47 0.124044741885 1. 1.48 0.131134532906 1. 1.49 0.138338351541 1. 1.5 0.145643995526 2. 1.51 0.153041294604 2. 1.52 0.160507531099 2. 1.53 0.168023961304 2. 1.54 0.175542547744 2. 1.55 0.182971419349 2. 1.56 0.185479710964 2. 1.57 0.193418900019 2. 1.58 0.201448355771 2. 1.59 0.209560464006 2. 1.6 0.217749568453 4. 1.61 0.226009727311 4. 1.62 0.2343351944 4. 1.63 0.242719892757 4. 1.64 0.251157908262 4. 1.65 0.25964307961 4. 1.66 0.268169126124 4. 1.67 0.276729704126 4. 1.68 0.285318363886 4. 1.69 0.293928563441 2. 1.7 0.302553661854 2. 1.71 0.311186889217 2. 1.72 0.319821517752 2. 1.73 0.328450635216 2. 1.74 0.337067297899 2. 1.75 0.345664312178 2. 1.76 0.354235068085 2. 1.77 0.362772312483 2. 1.78 0.37125796817 2. 1.79 0.3797064686 2. 1.8 0.388100401416 2. 1.81 0.396432661637 2. 1.82 0.404696997606 2. 1.83 0.412885710718 2. 1.84 0.420992479352 2. 1.85 0.429010725303 2. 1.86 0.436934006906 2. 1.87 0.444756037121 2. 1.88 0.452470704025 2. 1.89 0.460072327667 2. 1.9 0.467554713625 2. 1.91 0.474912561572 2. 1.92 0.482140580551 2. 1.93 0.489233703716 2. 1.94 0.496187170769 2. 1.95 0.502995910436 2. 1.96 0.509656239679 2. 1.97 0.516163369688 2. 1.98 0.522514000848 2. 1.99 0.528704764445 2. 2 0.534731230326 2. 2.01 0.540590588783 2. 2.02 0.546279637697 2. 2.03 0.551795571108 4. 2.04 0.55713556335 4. 2.05 0.562296933763 4. 2.06 0.567277796004 4. 2.07 0.572074146488 4. 2.08 0.576684414908 4. 2.09 0.581105553204 4. 2.10 0.585335123607 4. 2.11 0.589370311999 4. 2.12 0.59320807798 4. 2.13 0.596845140653 4. 2.14 0.60027787656 4. 2.15 0.603501940031 4. 2.16 0.606512929421 4. 2.17 0.609304945828 4. 2.18 0.61187198199 4. 2.19 0.614206545318 4. 2.20 0.616295363154 0.9 2.21 0.61813595401 0.8 2.22 0.619713005129 0.8 2.23 0.621011916316 0.8 2.24 0.622016400754 0.8 2.25 0.622681531556 0.8 2.26 0.623012755693 0.8 2.27 0.622998076196 0.7 2.28 0.622552667031 0.7 2.29 0.621723283457 0.7 2.30 0.620463072389 0.7 2.31 0.618785112113 0.6 2.32 0.616742926914 0.6 2.33 0.614396788532 0.6 2.34 0.611796003801 0.6 2.35 0.609201404962 0.6 2.36 0.606677762768 0.6 2.37 0.604316405476 0.5 2.38 0.602129213886 0.4 2.39 0.600092245324 0.3 2.40 0.598194362557 0.2 2.41 0.596341044889 0.1 2.42 0.594541580837 0.0 2.43 0.59275665719 0.0 2.44 0.59096662713 0.0 2.45 0.589333717366 0.0 end