(C2 molecule: Coupled rovibronic calculations) (Hunds case a) atoms C C (masses 12.0 12.0) molecule C2 (Total number of states taken into account) nstates 8 (Total angular momentum quantum - a value or an interval) jrot 0.0 1.0 2.0 ASSIGN_V_BY_COUNT SolutionMethod Sinc (Defining the integration grid) grid npoints 401 (odd) range 0.85,4.0 type 0 (nsub) re 1.80 end symmetry C2v(M) DIAGONALIZER SYEV enermax 50000 end CONTRACTION vib vmax 60 30 30 30 40 40 30 30 END poten 1 name "X1Sigmag+" symmetry g + type TWO_COUPLED_EMOs lambda 0 mult 1 N 17 values V0 0.00000000000000E+00 RE 1.24172844837733e+00 fit ( 1.24180201798068e+00) DE 5.09379077331962E+04 RREF -1.30000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 1.00000000000000E+00 NR 4.00000000000000E+00 B0 2.46397314748292e+00 fit ( 2.46422787283598e+00) B1 2.29953956021913e-01 fit ( 2.29300653040013e-01) B2 3.56894727047442e-01 fit ( 3.59325085791684e-01) B3 -1.43754922715854e-01 fit ( -1.31302896743263e-01) B4 0.00000000000000E+00 V0 1.53096974359289E+04 RE 1.37782087090000E+00 DE 5.12700000000000E+04 RREF 1.45000000000000E+00 PL 6.00000000000000E+00 PR 6.00000000000000E+00 NL 2.00000000000000E+00 NR 4.00000000000000E+00 B0 1.88124149066275e+00 fit ( 1.84094665903824e+00) B1 4.69145607361932e-02 fit ( 1.94624905389779e-01) B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 V0 0.00000000000000E+00 BETA -4.06826947563977E-01 RE 1.61000000000000E+00 B0 1.69000000000000E+03 B1 0.00000000000000E+00 B2 0.00000000000000E+00 COMPON 1.00000000000000E+00 end poten 2 name "a3Piu" symmetry u type EMO lambda 1 mult 3 units bohr cm-1 values V0 5.71728604396183e+02 fit ( 5.68707456228613e+02) RE 1.30537597915546e+00 fit ( 1.30593111583792e+00) DE 5.09379077331962E+04 link 1 1 3 RREF -1.00000000000000E+00 PL 2.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 8.00000000000000E+00 B0 2.17930499670486e+00 fit ( 2.17922781612238e+00) B1 1.19818006221643e-01 fit ( 1.20309909355028e-01) B2 6.10070386645710e-02 fit ( 5.96405066848869e-02) B3 -1.52743293356167e+00 fit ( -1.52347086445291e+00) B4 9.44152010399748e+00 fit ( 9.43211436608772e+00) B5 -1.97933632537170e+01 fit ( -1.97816955280190e+01) B6 1.50750048784074e+01 fit ( 1.50710243616152e+01) B7 0.00000000000000E+00 B8 0.00000000000000E+00 end poten 3 name "A1Piu" symmetry u lambda 1 mult 1 units bohr cm-1 type EMO values V0 8.24312193265514e+03 fit ( 8.24009653351357e+03) RE 1.31835445407568e+00 fit ( 1.31835434297359e+00) DE 5.09379077331962E+04 link 1 1 3 RREF -1.00000000000000E+00 PL 2.00000000000000E+00 PR 4.00000000000000E+00 NL 1.00000000000000E+00 NR 8.00000000000000E+00 B0 2.31803922037460e+00 fit ( 2.31796952432477e+00) B1 2.77751828363159e-01 fit ( 2.77730291952963e-01) B2 -6.97440393821197e-01 fit ( -7.02523774959498e-01) B3 3.81796746229925e+00 fit ( 3.86558269212615e+00) B4 -7.44802525395015e+00 fit ( -7.63375217141920e+00) B5 7.37118838692694e+00 fit ( 7.69993993843050e+00) B6 -1.86250072575966e+00 fit ( -2.08080756100332e+00) B7 0.00000000000000E+00 B8 0.00000000000000E+00 end poten 4 name "b3Sigmag-" symmetry g - lambda 0 mult 3 type EMO N 17 values V0 6.28733157189245e+03 fit ( 6.28431254678722e+03) RE 1.36910154122764e+00 fit ( 1.36910234296306e+00) DE 5.09379077331962E+04 link 1 1 3 RREF -1.00000000000000E+00 PL 2.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 8.00000000000000E+00 B0 2.07503227122801e+00 fit ( 2.07493148728077e+00) B1 3.80377004056969e-02 fit ( 3.82778020874764e-02) B2 5.48679375518714e-02 fit ( 5.89610061971326e-02) B3 1.40534885669719e-01 fit ( 9.93120443813563e-02) B4 -1.89653924450209e-01 fit ( -6.89285579702110e-02) B5 6.14087049632154e-01 fit ( 4.95355316106016e-01) B6 0.00000000000000E+00 B7 0.00000000000000E+00 B8 0.00000000000000E+00 end poten 5 name "c3Sigmau+" symmetry u + lambda 0 mult 3 type EMO values V0 9.02304730916799e+03 fit ( 9.02001742283252e+03) RE 1.20618202437682e+00 fit ( 1.20613042598351e+00) DE 5.09379077331962E+04 link 1 1 3 RREF -1.00000000000000E+00 PL 2.00000000000000E+00 PR 6.00000000000000E+00 NL 1.00000000000000E+00 NR 8.00000000000000E+00 B0 2.98164907801853e+00 fit ( 2.98157618314418e+00) B1 7.48213531854450e-01 fit ( 7.45249913637448e-01) B2 -1.50677965361317e+00 fit ( -1.49155107178075e+00) B3 4.25150033219853e+00 fit ( 4.21221720324012e+00) B4 -2.67140148458951e+00 fit ( -2.63779873000902e+00) B5 0.00000000000000E+00 B6 0.00000000000000E+00 B7 0.00000000000000E+00 B8 0.00000000000000E+00 end poten 6 name "d3Pig" symmetry g lambda 1 mult 3 type TWO_COUPLED_EMOs values V0 1.98826979744461e+04 fit ( 1.98796092569476e+04) RE 1.26510015504339e+00 fit ( 1.26510226295410e+00) DE 6.28265678305105E+04 RREF 1.40000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 1.00000000000000E+00 NR 8.00000000000000E+00 B0 2.63779505663109e+00 fit ( 2.63757338797273e+00) B1 2.83706532107428e-01 fit ( 2.83424124687899e-01) B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 B7 0.00000000000000E+00 B8 0.00000000000000E+00 V0 3.55142891066395e+04 fit ( 3.54997149458555e+04) RE 1.59814271640979e+00 fit ( 1.59809662364745e+00) DE 5.09379077500000E+04 RREF -1.22000000000000E+00 PL 2.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 4.00000000000000E+00 B0 3.99434085357626e+00 fit ( 4.01022334243491e+00) B1 -2.25258597765392e+00 fit ( -2.31144503184196e+00) B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 V0 0.00000000000000E+00 BETA 6.69307083852609e+00 fit ( 6.69527148052283e+00) RE 1.56574055421025e+00 fit ( 1.56495153547215e+00) B0 2.14008852050656E+03 B1 -4.50926458692683E+03 B2 0.00000000000000E+00 COMPON 1.00000000000000E+00 end poten 7 name "B1Deltag" symmetry g lambda 2 mult 1 type EMO values V0 1.19423478911362e+04 fit ( 1.19393234910973e+04) RE 1.38549061686201e+00 fit ( 1.38549065220430e+00) DE 5.09379077331962E+04 link 1 1 3 RREF -1.00000000000000E+00 PL 2.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 8.00000000000000E+00 B0 2.12504397877800e+00 fit ( 2.12496426758916e+00) B1 6.29675241464966e-02 fit ( 6.28627251655972e-02) B2 4.91167357648648e-03 fit ( 4.97048713923670e-03) B3 3.04082241949572e-01 fit ( 3.03890480383683e-01) B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 B7 0.00000000000000E+00 B8 0.00000000000000E+00 end poten 8 name "Bp1Sigmag+" symmetry g + lambda 0 mult 1 type TWO_COUPLED_EMOs values V0 0.00000000000000E+00 RE 1.24204704695356E+00 DE 5.09379077331962E+04 RREF -1.30000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 1.00000000000000E+00 NR 4.00000000000000E+00 B0 2.46017174696923E+00 B1 2.18871478368516E-01 B2 3.59603113967961E-01 B3 8.35349369262137E-02 B4 0.00000000000000E+00 V0 1.52490806199899e+04 fit ( 1.52460564005415e+04) RE 1.37784346324124e+00 fit ( 1.37784603054277e+00) DE 5.12700000000000E+04 RREF 1.45000000000000E+00 PL 6.00000000000000E+00 PR 6.00000000000000E+00 NL 2.00000000000000E+00 NR 4.00000000000000E+00 B0 2.25202400320550e+00 fit ( 2.25194870740496e+00) B1 1.75317293369248e-01 fit ( 1.75350604852260e-01) B2 -3.11884716666783e-02 fit ( -3.18943728958593e-02) B3 0.00000000000000E+00 B4 0.00000000000000E+00 V0 0.00000000000000E+00 BETA -1.08112681998429E+01 RE 1.61000000000000E+00 B0 1.69000000000000E+03 B1 0.00000000000000E+00 B2 0.00000000000000E+00 COMPON 2.00000000000000E+00 end spin-orbit-x 2 2 name "" spin 1.0 1.0 lambda 1 1 sigma 1.0 1.0 type polynom_decay_24 factor i (0, 1 or i) -i -i values RE 1.31160000000000E+00 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 B0 1.52151608943056e+01 fit ( 1.52214280361896e+01) B1 2.27227676245689e+01 fit ( 2.27333631578610e+01) B2 5.02173626463572e+01 fit ( 5.01159763682339e+01) B3 5.01219569917550e+01 fit ( 5.00692285947214e+01) B4 -3.38261785677014e+01 fit ( -3.36088224666901e+01) B5 0.00000000000000E+00 BINF -6.87814141831238E+00 end spin-orbit-x 6 6 name "" spin 1.0 1.0 lambda 1 1 sigma 1.0 1.0 type BOBLEROY units cm-1 factor i (0, 1 or i) -i -i type polynom_decay_24 morphing values RE 1.26770000000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 2.00000000000000E+00 B0 8.91354308652827e-01 fit ( 8.91335454273450e-01) B1 3.72063328393491e-01 fit ( 3.72815014751736e-01) B2 0.000000000000000000 B3 0.00000000000000E+00 BINF 1.00000000000000E+00 end spin-orbit-x 2 3 name "" lambda 1 1 spin 1.0 0.0 sigma 0.0 0.0 factor -i (0, 1 or i) -i -i type BOBLEROY morphing values (SO22ST) RE 1.3116000000E+00 RREF -1.0000000000E+00 P 8.0000000000E+00 NT 2.0000000000E+00 B0 1.0000000000E+00 B1 0.0000000000E+00 B2 0.0000000000E+00 BINF 1.0000000000E+00 end spin-orbit 1 4 name "" spin 0.0 1.0 lambda 0 0 sigma 0.0 0.0 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) morphing values RE 1.16540000000000E+00 RREF -1.00000000000000E+00 P 1.00000000000000E+00 NT 2.00000000000000E+00 B0 7.07148097891665e-01 fit ( 7.07018219337383e-01) B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 1.00000000000000E+00 end (i phase factor is used for state 4 |1.4=> b3Sigma- to remove the complex factor of SO) spin-orbit 8 4 name "" spin 0.0 1.0 lambda 0 0 sigma 0.0 0.0 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) morphing values RE 1.36560000000000E+00 RREF -1.00000000000000E+00 P 1.00000000000000E+00 NT 2.00000000000000E+00 B0 1.00000000000000e+00 ( 8.08087956931337e+00) B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 1.00000000000000E+00 end (i|1.4> -> -i <1.4|, the complex number becomes real) spin-orbit-x 4 6 name "" spin 1.0 1.0 lambda 0 1 sigma 0.0 1.0 type BOBLEROY units cm-1 factor i (0, 1 or i) 0 -i morphing values RE 1.2860000000E+00 RREF -1.0000000000E+00 P 4.0000000000E+00 NT 2.0000000000E+00 B0 -6.49002127934727e-01 fit ( -6.48440878612699e-01) B1 0.0000000000E+00 B2 0.0000000000E+00 BINF 1.0000000000E+00 end (SO: Delta J = 0 ; Delta Omega = 0 ; g<-/->u; e<-/->f; Sigma+<->Sigma-; Delta S = 0 or Delta S = 1 ; Delta Lambda = Delta Sigma spin-orbit-x 7 6 name "" spin 0.0 1.0 lambda 0 1 sigma 0.0 1.0 type BOBLEROY factor i (0, 1 or i) 2i -i morphing values RE 1.28600000000000E+00 RREF -1.00000000000000E+00 P 2.00000000000000E+00 NT 2.00000000000000E+00 B0 1.62751036083743e+00 fit ( 1.61936254343191e+00) B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 1.00000000000000E+00 end spin-orbit-x 1 6 name "" spin 0.0 1.0 lambda 0 1 sigma 0.0 1.0 type BOBLEROY units cm-1 factor i (0, 1 or i) 0 -i morphing values RE 1.2860000000E+00 RREF -1.0000000000E+00 P 2.0000000000E+00 NT 2.0000000000E+00 B0 1.0000000000E+00 B1 0.0000000000E+00 B2 0.0000000000E+00 BINF 1.0000000000E+00 end spin-orbit-x 3 5 name "" spin 0.0 1.0 lambda 1 0 sigma 0.0 1.0 type BOBLEROY units cm-1 factor i (0, 1 or i) -i 0 morphing values RE 1.3116000000E+00 RREF -1.0000000000E+00 P 2.0000000000E+00 NT 2.0000000000E+00 B0 1.000 ( -4.53311477076499e-01 fit) ( -4.45195710856250e-01) B1 0.0000000000E+00 B2 0.0000000000E+00 BINF 1.0000000000E+00 end spin-orbit-x 8 6 name "" spin 0.0 1.0 lambda 0 1 sigma 0.0 1.0 type BOBLEROY units cm-1 factor i (0, 1 or i) 0 -i morphing values RE 1.2860000000E+00 RREF -1.0000000000E+00 P 1.0000000000E+00 NT 2.0000000000E+00 B0 -9.72878164519358e-01 fit ( -9.69136015106716e-01) B1 0.0000000000E+00 B2 0.0000000000E+00 BINF 1.0000000000E+00 end spin-orbit-x 2 5 name "" spin 1.0 1.0 lambda 1 0 sigma 0.0 1.0 units cm-1 factor i (0, 1 or i) -i 0 type polynom_decay_24 morphing values RE 1.25 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 B0 1.000000000000000000 ( -5.46206173548531e+00) B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.0 end Lx 5 2 name "" lambda 0 1 spin 1.0 1.0 units bohr type BOBLEROY factor i (0, 1, i, sqrt(2),i*sqrt(2)) 0 -i morphing type polynom_decay_24 values RE 1.3116 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 B0 1.18206426612953e+00 fit ( 1.18533277995838e+00) B1 1.25143974713203e+00 fit ( 1.28825580596997e+00) B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 1.0 end (i|1.4>) Lx 4 6 name "" lambda 0 1 spin 1.0 1.0 factor i 0 -i type BOBLEROY morphing values RE 1.2860000000E+00 RREF -1.0000000000E+00 P 1.0000000000E+00 NT 2.0000000000E+00 B0 1.16232980624752e+00 fit ( 1.16227198229747e+00) B1 0.0000000000E+00 B2 0.0000000000E+00 BINF 1.0000000000E+00 end spin-spin 2 2 name "" spin 1.0 1.0 lambda 1 1 factor 1.0 (0, 1 or i) type polynom_decay_24 values RE 1.313 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 B0 -1.21193795227818e-01 fit ( -1.21392695872560e-01) B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 BINF 0.0000 end spin-spin 5 5 name "" lambda 0 0 spin 1.0 1.0 factor 1.0 (0, 1 or i) type polynom_decay_24 values RE 1.206 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 B0 -1.95803632914535e-01 fit ( -1.96739088111662e-01) B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 BINF 0.0000 end spin-spin 6 6 name "<+1 ,S=1 (d 3Pig)|SS|+1 (d 3Pig),S=1>" lambda 1 1 spin 1.0 1.0 factor 1.0 (0, 1 or i) type BOBLEROY units cm-1 type polynom_decay_24 values RE 1.265 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 B0 6.30134128834728e-03 fit ( 6.31508437355122e-03) B1 5.40378332451027e-01 fit ( 5.54295134737741e-01) B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 BINF 0.0000 end bobrot 2 2 name "<+1,S=1 (a3Pi)|BOBR|+1 (a3Pi),S=1>" type BOBLEROY units cm-1 mult 3 3 lambda 1 1 type polynom_decay_24 values RE 1.37 BETA 2.00000000000000E-02 GAMMA 1.50000000000000E-01 P 4.00000000000000E+00 B0 -9.41056293907130e-03 fit ( -8.61371324206278e-03) B1 -6.32013198010735e-03 fit ( -5.82466825623445e-03) B2 0.0000 B3 0.00000000000000E+00 BINF 0.00 end spin-rot 2 2 name "<+1,S=1 (a3Pi)|HSR|+1 (a3Pi),S=1>" spin 1.0 1.0 type BOBLEROY units cm-1 lambda 1 1 values RE 1.24000000000000E+00 RREF -1.00000000000000E+00 P 4.00000000000000E+00 NT 2.00000000000000E+00 B0 -1.38300988045032e-03 fit ( -1.37592489988351e-03) B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end spin-rot 6 6 name "<+1 ,S=1 (d 3Pig)|SR|+1 (d 3Pig),S=1>" spin 1.0 1.0 type BOBLEROY units cm-1 lambda 1 1 N 8 values RE 1.2400000000E+00 RREF -1.0000000000E+00 P 4.0000000000E+00 NT 2.0000000000E+00 B0 1.43845140386532e-04 fit ( 1.32091808727931e-04) B1 -1.29423866817059e-03 fit ( -1.03068135497215e-03) B2 0.0000000000E+00 BINF 0.0000000000E+00 end lambda-opq 2 2 name "<+1,S=1 (a3Pi)|LSZ|+1 (a3Pi),S=1>" spin 1.0 1.0 lambda 1 1 sigma 1.0 1.0 type BOBLEROY values RE 1.31160000000000E+00 RREF -1.00000000000000E+00 P 4.00000000000000E+00 NT 8.00000000000000E+00 B0 6.90113933789832e-01 fit ( 6.90307122082821e-01) B1 4.64795249903657e-01 fit ( 4.70048816249718e-01) B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end lambda-opq 6 6 name "<+1 ,S=1 (d 3Pig)|SR|+1 (d 3Pig),S=1>" spin 1.0 1.0 type BOBLEROY lambda 1 1 values RE 1.24000000000000E+00 RREF -1.00000000000000E+00 P 4.00000000000000E+00 NT 2.00000000000000E+00 B0 6.39167313031697e-01 fit ( 6.37763504327371e-01) B1 5.20073433154570e-01 fit ( 5.48653603332981e-01) B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end lambda-p2q 2 2 name "<+1,S=1 (a3Pi)|LSZ|+1 (a3Pi),S=1>" spin 1.0 1.0 lambda 1 1 sigma 1.0 1.0 type BOBLEROY values RE 1.31160000000000E+00 RREF -1.00000000000000E+00 P 4.00000000000000E+00 NT 8.00000000000000E+00 B0 6.19965635128364e-03 fit ( 6.19178611870674e-03) B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end (--params--) (01: MARVEL energies check) (02: vlookup sigma/Lambda using old values) (03: J=0-2 corrected and fit PEC6) (04: + two more pars for PEC 6) (05: damp = 0.001 ) (06: SO 66) (07: fit to state 6 only ) (08: + state 2 and PEC 2) (09: update PEC 2 and add state 5) (10: update ) (11: new MARVEL check) (12: MARVEL December 2014 check) (13: remove non-physical duplicate) (14: assignment replaced) (15: fit pot 1) (16: change in pot 1 to PL=4 and J=0) (17: update and do only 1st state energies) (18: 2 pars pot1) (19: b2 par for po1) (20: rob=0.1) (21: add de 1) (23: plus b2) (24: check with old set of parameters, pl/=p3) (25: plus b3 for pot1) (26: check other states, shift Ves) (27: larger vmax for state 3) (28: fit pec 3) (29: plus b2 for pec3) (30: fit pec 6 only) (31: fit state 5 only) (32: J=0,1, PEC5, + v0) (33: PEC 2 only) (34: PEC 6 EMO) (35: PEC 6 only) (36: b0,b1, p=8) (37: j=0,1) (38: ff=1e9) (39: Morse dumped) (40: b5=0, PEC1) (41: PLUS so 6 6) (42: J=2) (43: J0-4) (44: check pec7-8) (45: + par for PEC4) (46: fit all PECs) (47: using morse_dump for pec8) (48: pec 8 + 1 par) (49: check J=0,2,4) (50: no J=0) (52: replace pec 8 check) (53: pec6) (54: + SO ) (55: use Mmorse for pec 6) (56: more pars for PEC 6) (57: more energies) (58: EMO for PEC 6) (59: more pars for PEC 6) (60: new pars ) (61: add energies) (62: add v=8 and ff=e21) (63: robust) (64: morse) (65: fix a0 pot 6 and vary a1,a2,a3) (66: a3 only) (67: higher v) (68: add a5) (70a: vary de) (72: + v=12) (73: + b2) (74: robust) (75: check for J=1 and re-fit) (78: j = 0 - 6) (101: Marvel - Feb 2015) (102: changing to old pre-MARVEL PEC) (104: fit PEC 1-4) (105: PECs 1-7) (106: check J<=10 and fit) (107: fit to J<=8) (108: check with -lock) (109: NN replaced) (111: replace -1 0 to 0 1 for 3d state) (112: fit below 13) (113: replace and continue) (114: -"-) (115: <=20) (116: fit with re 1 2 3) (117: check all J<=90) (119: check for J<=30) (120: SO-x 23) (121: SO-x 23 morph) (122: check J<=30 and fit to J<=10 + SO 22) (123: no res, selected Js <=10) (124: only states 1 and 2 J<=4) (125: states 1,2,3,6) (126: check J=0-6) (127: add b to PEC3) (128: SS 22) (129: SR 22) (130: add PEC 8 and re-s for 1 and 2) (131: check higher J) (132: add PEC 7 and J=7) (133: only tTe for PEC 4 and 7) (134: check higher J) (135: fit to J<=10) (136: check higher J) (137: remove some energies and add re-s) (138: check hihg J) (139: J<=30) (140: J<=20 + bobrot 1 1) (141: FIT PEC 1 with higher v=0 weights) (142: check and fit PEC 6 only) (143: add SR 6 6 and more 6state energies v<=9) (144: check) (145: refit PEC 6 and ff 1e9) (147: check and add b to PEC6) (148: minus b from PEC 6 plus b to SO 6) (153: check high J) (154: omega components in 6 swapped) (155a: check with March2015) (156: try fit) (157: sort out the rest of eners <90 and cleaned for J<=40) (158: only state 1) (159: check xls-input and fit PEC 1 to J=0,2) (160: varying te-s all at the same time to v=0s) (163: fit with all Bs- of PEC1) (164: plus re-1 for J<=6, 20) (165: PEC 1, J=0) (166: B0-5 PEC1) (167: only PEC 1 + 1 b) (168: check higher J and fit re1 + SO 14 and 61 + bobrot 1) (169: only re-1 and bR 1) (170: plus SO16 b0,b1) (171: plus SO16 b0) (172: process state 4) (173: +re4) (174: SS 4) (175: +b for PEC4) (176: trying together with ss-o 4) (177: SR 4) (178: state 6) (179: more Js) (180: norobust) (181: plus SO 66, b0+b1) (182: PEC 6 two pars, a: playing with weights) (183: damp = 1e-3) (184: ff pot 6 reduce) (185: damp=1e-6) (186: SS 6) (187: SR 6) (193: check hihger J and lambda-opq) (194 add SO 64, 67, 68) (195: increase w for v=1,2,3) (196: more b1 pars to SS, SR, lambda) (197: add re-6) (198: check J<=20) (199: check higher J=0..20 and fit) (200: remove an outlier and restart) (201: check high J) (205: J=0-40, PEC 6) (206: <=36) (207: PEC 6 +2 bs) (208: check and fit to J<=50) (209: add b3 to SO 66) (210: add state 1 energies, SO 16 and BR 1) (211: add PEC 1 pars and SO with 1st state) (219: BR 11 only) (223: state 1 only) (225: reduce ai ff to 1e-2 at least) (227: marvel Nov) (229: check J<=30) (264: state 1) (278: all again) (279: no bobrot6) (288: SR 66) (301: all energies J<=82) (302r: corrected assignemnt) (315: BR 66) (317: SR 6 6) (319: + a0 for PEC6) (320: check all b in PEC6 and a0) (321: add re 6) (325: state 1) (405: 2-EMOs for state 1) (407: to ai PECs) (674: State=6) (675: SS 6, J<=15) (677: check final MARVEL) (682: Labda-opq) (700: state 6 + 1 + 4) (701: states 6+1+4+7 (703: states 6+1+4+7+8 and b0-b3 pars in SO 66) (708: states 1+2+3+4+5+7+8 and 6 with v<=10) (709: change to SO 22 with 2 params) (711: more pars for 2-state couplings) (712: add SO-22 1 par and add SF to ai values) (716: + SS55 and LX52) (718: ff for SO22 is 1e2) (720: +par to LX 25 and SO25) (722: ff for ai SO22 1e1) (733: SO 23 is on) (734: use p=8 in SS, Lambda-dou for state 2) (735: SO 23) (736: SO 23 1 par) (736: no SO 23) (729: J<80) (730: SO 76) (731: add beta for pot 8 and ff=0.0001) (772: add B to poten 8, remove beta) (773: check State 6) (734: now with full 6th state and updated numbers) (735: fit with all 6 state) (752: switch to two-EMOs for the 6th state) (763: add PEC 1 pars to improve v=9 and PEC 8 to improve v=1-3) (767: start from 764 and update add more, all 6th energies, and update NNs, use thresh_obs-calc ) (770: LX-s replaced by analyt-fit) (770a: replaced -Lx with Lx 46) (770c: ai lx 46 factor=1, the same effect as before 770) (771: SO 46 - did not work) (772: SO 25) (773: + SO 23, did not work) (774: + SO 86) (775: add BR 1, b0 and b1) (776: use exp2 for BR 1 with B0 and B1) (779: BR 2) (780: SR 6) (782: add p2q 6: did work) (782d: continue with no p2q 6) (782e: add B to PEC1) (783e: add B for PEC4) (783g: chenge SO 25 to decay-form with 1 par) (785g: add B to PEC3) (786k: change SS to decay) (787k: add B1 to SS 6) (788: add B to coupling d not work (788l: add B1 to the actual PEC6) (789n: lx 56 to decay) (789o: add b to Lx 56) (789o1: restart after it1) (792e: rob-0.00001 ) (794b: add B-2nd to PEC 6: did not work) (805: restart with SO 46 ) (807: 3436 replaced with the actual ab initio SO) (807c: alll large morphings of SO are switched off) (807e: no bobrot) (807f: bobrot 2 is back) (810: reset SO 6 morphing to 1 with 2 b0,b1) (811b: add SO 46) INTENSITY absorption lande THRESH_INTES 1e-45 THRESH_LINE 1e-45 THRESH_COEFF 1e-45 TEMPERATURE 2000.0 nspin 0.0 0.0 selection (rules) 1 1 2 2 J, 0. , 190.0 linelist C2_815b_50K_J190_lande_vib_reass freq-window -0.001, 50000 energy low -0.001, 30000.00, upper -0.00, 50000.0 END abinitio poten 1 name "X 1Sigmag+" symmetry g + type grid lambda 0 mult 1 fit_factor 1e-8 weighting ps1997 0.010 40000.0 values 0.700 326671.122 0.710 306826.069 0.720 287959.916 0.730 270042.844 0.740 253042.863 0.750 236824.755 0.760 221566.090 0.770 207125.436 0.780 193466.525 0.790 180560.489 0.800 168353.158 0.810 156824.803 0.820 145941.448 0.830 135674.778 0.840 125995.395 0.850 116875.022 0.870 100204.902 0.890 85458.742 0.900 78748.194 0.910 72449.979 0.920 66543.381 0.930 61008.629 0.940 55826.934 0.950 50980.389 0.960 46451.937 0.970 42225.357 0.980 38285.189 0.990 34616.730 1.000 31205.988 1.005 29593.056 1.010 28039.585 1.015 26544.007 1.020 25104.711 1.025 23720.230 1.030 22388.961 1.035 21109.268 1.040 19878.181 1.071 13298.823 1.074 12753.820 1.075 12575.464 1.079 11878.253 1.092 9785.739 1.093 9635.347 1.096 9192.881 1.098 8905.018 1.104 8073.803 1.107 7674.410 1.112 7021.299 1.115 6637.435 1.116 6514.891 1.117 6395.215 1.118 6277.980 1.119 6162.774 1.120 6049.303 1.121 5937.383 1.123 5724.210 1.124 5616.334 1.125 5509.676 1.126 5404.262 1.127 5300.081 1.128 5197.128 1.129 5095.403 1.130 4994.896 1.131 4895.593 1.132 4797.505 1.133 4700.609 1.134 4604.904 1.135 4510.385 1.136 4417.042 1.137 4324.871 1.138 4233.866 1.139 4144.023 1.140 4055.317 1.141 3967.775 1.142 3881.363 1.143 3796.065 1.144 3711.930 1.145 3628.898 1.146 3546.977 1.147 3466.166 1.148 3386.454 1.149 3307.845 1.150 3230.309 1.155 2858.790 1.160 2568.058 1.165 2247.190 1.170 1951.086 1.175 1627.310 1.180 1428.431 1.185 1201.120 1.190 986.336 1.195 794.100 1.200 630.649 1.205 487.646 1.210 364.494 1.215 259.883 1.220 174.081 1.225 105.869 1.230 54.895 1.235 20.610 1.240 2.486 1.245 0.000 1.250 12.653 1.255 39.956 1.260 81.433 1.265 136.618 1.270 204.817 1.275 286.071 1.280 379.707 1.285 485.305 1.290 602.454 1.295 730.751 1.300 869.806 1.305 1019.234 1.310 1178.660 1.315 1347.719 1.320 1526.053 1.325 1713.307 1.330 1909.150 1.335 2113.241 1.340 2325.254 1.345 2544.868 1.350 2771.770 1.355 3005.654 1.360 3246.218 1.365 3493.170 1.370 3746.221 1.375 4005.088 1.380 4269.495 1.385 4539.154 1.390 4813.832 1.395 5093.253 1.400 5377.158 1.410 5957.417 1.420 6552.634 1.430 7160.882 1.440 7780.267 1.450 8408.914 1.460 9044.957 1.480 10331.825 1.490 10978.987 1.520 12908.363 1.530 13545.697 1.550 14799.145 1.560 15412.391 1.570 16015.038 1.580 16606.178 1.590 17185.199 1.600 17632.133 1.610 18204.151 1.620 18763.288 1.630 19310.064 1.640 19845.188 1.650 20369.482 1.660 20883.821 1.670 21389.077 1.680 21886.083 1.690 22369.853 1.700 22844.465 1.710 23313.956 1.720 23778.733 1.730 24239.109 1.740 24695.313 1.750 25147.514 1.760 25595.827 1.770 26040.332 1.780 26481.077 1.790 26918.086 1.800 27351.367 1.810 27780.910 1.820 28206.695 1.830 28628.690 1.840 29046.863 1.850 29461.168 1.860 29871.563 1.870 30277.997 1.880 30680.421 1.890 31078.789 1.900 31473.044 1.910 31863.139 1.920 32249.021 1.930 32630.643 1.940 33007.951 1.950 33380.883 1.960 33749.390 1.970 34113.398 1.980 34472.842 1.990 34827.651 2.000 35212.873 2.010 35523.048 2.020 35885.042 2.030 36232.067 2.040 36564.604 2.050 36892.602 2.060 37215.893 2.070 37538.827 2.080 37805.884 2.090 38114.276 2.100 38417.882 2.110 38716.698 2.120 39010.718 2.130 39299.938 2.140 39584.354 2.150 39863.973 2.160 40138.794 2.170 40408.819 2.180 40674.057 2.190 40934.514 2.200 41190.201 2.210 41441.131 2.220 41687.320 2.230 41931.586 2.240 42168.354 2.250 42400.434 2.260 42627.850 2.270 42850.628 2.280 43068.796 2.290 43282.385 2.300 43491.428 2.310 43695.959 2.320 43896.017 2.330 44091.641 2.340 44282.872 2.350 44469.755 2.360 44652.326 2.370 44830.648 2.380 45004.765 2.390 45174.728 2.400 45340.588 2.420 45660.227 2.440 45964.138 2.460 46252.800 2.480 46526.712 2.500 46786.392 2.520 47032.361 2.540 47265.157 2.560 47485.319 2.580 47693.390 2.600 47889.910 2.620 48075.419 2.640 48250.447 2.660 48415.516 2.680 48571.136 2.700 48717.801 2.720 48855.994 2.740 48986.183 2.760 49108.814 2.780 49224.315 2.800 49333.102 2.820 49435.567 2.840 49532.085 2.860 49623.004 2.880 49708.670 2.900 49789.401 2.950 49971.545 3.000 50128.286 3.050 50264.004 3.100 50381.758 3.150 50484.166 3.200 50573.439 3.250 50651.441 3.300 50719.750 3.350 50778.859 3.400 50834.621 3.450 50883.527 3.500 50926.426 3.550 50964.002 3.600 50996.682 3.650 51024.508 3.700 51048.541 3.750 51069.694 3.800 51088.413 3.850 51105.419 3.900 51120.667 3.950 51134.311 4.000 51146.501 4.100 51167.080 4.200 51183.447 4.300 51230.714 4.400 51206.671 4.500 51237.116 4.600 51221.486 4.700 51264.837 4.800 51256.164 4.900 51260.506 5.000 51264.313 5.100 51267.385 5.400 51274.056 6.200 51283.237 6.700 51285.858 7.000 51246.939 8.000 51289.831 13.400 51296.144 15.400 51293.058 16.800 51293.356 end abinitio poten 2 name "a 3Piu" symmetry u type grid lambda 1 mult 3 v0 834.22 units bohr cm-1 fit_factor 1e-8 N 36 values 1.50 213610.36323 0.01 1.60 150737.63688 0.0 1.70 104030.02038 0.0 1.80 69771.98819 0.0 1.90 45054.77500 0.0 2.00 27618.69634 0.0 2.10 15719.90776 0.0 2.15 11414.25006 1.1 2.20 8015.08184 1.0 2.25 5401.88300 2.0 2.30 3468.77898 3.0 2.35 2122.77838 8.0 2.40 1282.12909 9.0 2.45 874.99268 9.0 2.50 838.23726 9.0 2.55 1116.39283 9.0 2.60 1660.72503 8.0 2.65 2428.47801 7.0 2.70 3382.11943 6.0 2.75 4488.79172 5.0 2.80 5719.75250 5.0 2.85 7049.89825 4.0 2.90 8457.37370 3.0 2.95 9923.18331 2.0 3.00 11430.87745 1.0 3.10 14517.11655 0.1 3.20 17624.88391 0.0 3.30 20688.05402 0.0 3.40 23659.43545 0.0 3.50 26506.31771 0.0 3.60 29206.69845 0.0 3.70 31746.27672 0.0 3.80 34116.19232 0.0 3.90 36311.28540 0.0 4.00 38329.01444 0.0 10.00 50000.000000 0.0 end abinitio poten 3 name "A 1Piu" symmetry u type grid lambda 1 mult 1 units bohr cm-1 fit_factor 1e-8 N 26 values 1.50 222861.78737 0.0 1.60 159782.43663 0.0 1.70 112919.96321 0.0 1.80 78520.75397 0.0 1.90 53659.24719 0.0 2.00 36073.73044 0.0 2.10 24020.89481 0.0 2.15 19637.05805 1.0 2.20 16159.21476 3.0 2.25 13466.96775 4.0 2.30 11454.53243 5.0 2.35 10028.92180 6.0 2.40 9108.40788 7.0 2.45 8621.13689 8.0 2.50 8503.78600 9.0 2.55 8701.11125 9.0 2.60 9164.14127 9.0 2.65 9850.00169 9.0 2.70 10721.05919 4.0 2.75 11744.30259 3.0 2.80 12890.83587 2.0 2.85 14135.39529 1.0 2.90 15455.93245 1.0 2.95 16833.25427 1.0 3.00 18250.68289 0.0 10.00 50000.000000 0.0 end abinitio poten 4 name "b 3Sigmag-" symmetry g - type grid lambda 0 mult 3 units bohr cm-1 fit_factor 1e-8 N 36 values 1.50 250556.14101 0.01 1.60 181238.98326 0.1 1.70 129559.96349 0.1 1.80 91314.95955 1.0 1.90 63299.74497 1.0 2.00 43073.80576 2.0 2.10 28775.74685 3.0 2.15 23390.99823 4.0 2.20 18982.61543 5.0 2.25 15423.75308 6.0 2.30 12603.13535 7.0 2.35 10423.12457 8.0 2.40 8798.01150 9.0 2.45 7652.50755 9.0 2.50 6920.47626 9.0 2.55 6543.81829 9.0 2.60 6471.46409 8.0 2.65 6658.57938 7.0 2.70 7065.78383 6.0 2.75 7658.55189 5.0 2.80 8406.62458 5.0 2.85 9283.51133 4.0 2.90 10266.09267 3.0 2.95 11334.19449 2.0 3.00 12470.25883 2.0 3.10 14887.38342 2.0 3.20 17418.60628 1.0 3.30 19990.53731 1.0 3.40 22549.40081 1.0 3.50 25056.32783 1.0 3.60 27483.64044 1.0 3.70 29811.95901 1.0 3.80 32027.94168 1.0 3.90 34122.59220 0.1 4.00 36089.98035 0.1 10.00 50000.000000 0.0 end abinitio poten 5 name "c 3Sigmau+" symmetry u + type grid lambda 0 mult 3 units bohr cm-1 fit_factor 1e-8 N 36 values 1.50 175380.59083 0.001 1.60 120249.71577 0.01 1.70 80424.41327 0.1 1.80 52345.03309 0.5 1.90 33211.04602 1.0 2.00 20845.44147 2.0 2.10 13564.99609 3.0 2.15 11413.14390 4.0 2.20 10069.91966 5.0 2.25 9417.88686 6.0 2.30 9353.82003 7.0 2.35 9786.10604 8.0 2.40 10633.64683 9.0 2.45 11824.28134 9.0 2.50 13293.46427 9.0 2.55 14984.05760 9.0 2.60 16841.42751 8.0 2.65 18817.21934 7.0 2.70 20869.93045 6.0 2.75 22954.30955 5.0 2.80 25036.11641 5.0 2.85 27078.15447 4.0 2.90 29051.18092 3.0 2.95 30930.53122 2.0 3.00 32697.92311 2.0 3.10 35858.10979 2.0 3.20 38512.25162 1.0 3.30 40707.29861 1.0 3.40 42516.14267 1.0 3.50 44010.88562 1.0 3.60 45254.24233 1.0 3.70 46297.47548 1.0 3.80 47179.48257 1.0 3.90 47928.71409 0.1 4.00 48563.85831 0.1 10.00 50000.000000 0.0 end abinitio poten 6 name "d 3Pig" symmetry g type grid lambda 1 mult 3 fit_factor 1e-12 weighting ps1997 0.01 40000.0 values 0.700 384826.495 0.760 267725.129 0.790 222440.026 0.800 208982.859 0.810 196297.277 0.840 162352.980 0.860 142858.451 0.870 133971.203 0.880 125579.954 0.910 103348.884 0.940 84971.691 0.970 69857.810 0.990 61366.889 1.005 55717.500 1.025 49133.297 1.076 36249.034 1.080 35412.947 1.089 33750.196 1.090 33569.677 1.092 33180.649 1.094 32831.538 1.103 31338.377 1.116 29421.579 1.117 29281.955 1.119 28984.482 1.124 28358.980 1.127 27987.206 1.128 27853.109 1.129 27729.842 1.132 27367.845 1.133 27249.752 1.134 27132.924 1.135 27025.595 1.139 26567.678 1.140 26465.988 1.141 26350.267 1.142 26250.805 1.145 25937.132 1.147 25734.000 1.149 25528.876 1.155 24961.969 1.160 24377.520 1.165 23960.353 1.170 23572.819 1.175 23209.636 1.180 22869.876 1.185 22557.892 1.190 22264.404 1.200 21754.490 1.205 21531.727 1.210 21329.866 1.215 21144.962 1.225 20844.296 1.230 20720.624 1.245 20455.328 1.255 20361.391 1.260 20337.760 1.265 20328.900 1.270 20334.471 1.275 20353.902 1.280 20386.513 1.285 20432.323 1.290 20490.649 1.295 20561.042 1.300 20643.092 1.305 20736.355 1.310 20840.433 1.320 21079.385 1.330 21356.818 1.335 21508.953 1.340 21669.642 1.345 21838.452 1.350 22015.032 1.365 22587.917 1.370 22792.127 1.375 23002.430 1.380 23218.467 1.390 23666.517 1.410 24617.876 1.420 25116.362 1.440 26147.551 1.450 26675.587 1.460 27209.092 1.470 27745.967 1.480 28284.190 1.490 28821.823 1.510 29889.610 1.520 30414.693 1.530 30932.467 1.550 31940.889 1.570 32907.105 1.590 33825.760 1.600 34266.460 1.610 34695.165 1.620 35111.923 1.650 36295.036 1.660 36669.013 1.670 37033.925 1.680 37390.487 1.690 37739.403 1.700 38081.359 1.720 38746.954 1.730 39071.759 1.740 39391.935 1.770 40328.963 1.780 40634.642 1.800 41237.581 1.810 41535.207 1.830 42123.347 1.840 42413.975 1.850 44297.422 1.860 44457.068 1.870 44616.974 1.880 44777.226 1.900 45101.040 1.910 45264.031 1.920 45429.155 1.930 45597.674 1.940 45771.403 1.950 45953.712 1.960 46145.875 1.970 46350.681 1.980 46568.248 1.990 46796.582 2.000 47032.669 2.010 47273.573 2.020 47517.054 2.040 48005.815 2.050 48249.033 2.060 48491.134 2.090 49207.476 2.130 50131.618 2.180 51226.628 2.190 51437.090 2.200 51644.531 2.210 51849.036 2.220 52050.557 2.240 52445.610 2.250 52637.894 2.260 52827.085 2.270 53013.116 2.280 53196.043 2.290 53375.832 2.300 53552.445 2.310 53725.926 2.320 53896.264 2.330 54063.506 2.350 54388.619 2.360 54546.552 2.380 54853.200 2.420 55430.482 2.440 55701.584 2.460 55961.317 2.480 56210.055 2.500 56448.059 2.520 56675.735 2.540 56893.402 2.560 57101.387 2.580 57300.106 2.600 57489.887 2.620 57671.066 2.640 57844.055 2.660 58009.129 2.680 58166.654 2.700 58316.985 2.720 58459.740 2.740 58596.522 2.760 58727.020 2.780 58851.446 2.800 58970.115 2.820 59083.312 2.840 59191.231 2.900 59485.851 2.950 59701.318 3.000 59892.539 3.050 60062.384 3.100 60213.325 3.150 60347.503 3.200 60466.882 3.250 60573.175 end abinitio poten 7 name "B 1Deltag" symmetry g type grid lambda 2 mult 1 fit_factor 1e-8 weighting ps1997 0.01 40000.0 values 0.700 413035.488 0.710 394053.449 0.720 375982.360 0.730 358794.780 0.740 342461.448 0.750 326916.597 0.760 312216.198 0.770 298282.426 0.780 282724.263 0.790 266581.627 0.800 251474.665 0.810 237161.363 0.820 223610.106 0.830 210780.377 0.840 198634.956 0.850 187139.425 0.870 165971.259 0.890 147030.811 0.900 138327.535 0.910 130101.604 0.920 122329.104 0.930 114987.311 0.940 108054.649 0.950 101510.629 0.960 95335.784 0.970 89511.631 0.980 84020.618 0.990 78846.080 1.000 73972.201 1.005 71643.287 1.010 69383.968 1.015 67192.495 1.020 65067.166 1.025 63006.330 1.030 61008.397 1.035 59071.873 1.040 57195.747 1.071 46799.364 1.074 45898.976 1.075 45602.766 1.079 44437.247 1.092 40856.872 1.093 40594.283 1.096 39817.420 1.098 39308.731 1.104 37914.728 1.107 37249.669 1.112 36025.222 1.115 35315.114 1.116 35083.772 1.117 34854.906 1.118 34628.435 1.119 34404.254 1.120 34182.185 1.121 33962.168 1.123 33561.604 1.124 33348.308 1.125 33136.334 1.126 32925.833 1.127 32716.109 1.128 32508.587 1.129 32302.564 1.130 32098.034 1.131 31894.984 1.132 31693.416 1.133 31493.321 1.134 31294.690 1.135 31097.518 1.136 30901.801 1.137 30707.527 1.138 30514.692 1.139 30323.288 1.140 30133.305 1.141 29944.765 1.142 29757.628 1.143 29571.883 1.144 29387.580 1.145 29204.657 1.146 29023.128 1.147 28842.986 1.148 28664.224 1.149 28486.838 1.150 28310.823 1.155 27450.992 1.160 26566.077 1.165 25765.755 1.170 24993.279 1.175 24331.158 1.180 23547.619 1.185 22867.210 1.190 22225.479 1.195 21597.110 1.200 21001.203 1.205 20427.697 1.210 19877.308 1.215 19353.633 1.220 18850.896 1.225 18371.900 1.230 17914.919 1.235 17479.375 1.240 17064.703 1.245 16670.349 1.250 16295.772 1.255 15940.444 1.260 15603.846 1.265 15285.474 1.270 14984.834 1.275 14701.446 1.280 14434.839 1.285 14184.553 1.290 13950.142 1.295 13731.166 1.300 13527.200 1.305 13337.827 1.310 13162.640 1.315 13001.242 1.320 12853.247 1.325 12718.276 1.330 12595.961 1.335 12485.941 1.340 12387.865 1.345 12301.392 1.350 12226.187 1.355 12161.923 1.360 12108.283 1.365 12064.957 1.370 12031.641 1.375 12008.041 1.380 11993.867 1.385 11988.840 1.390 11992.683 1.395 12005.131 1.400 12025.920 1.410 12091.505 1.420 12187.459 1.430 12311.882 1.440 12462.952 1.450 12638.921 1.460 12838.127 1.480 13300.071 1.490 13559.980 1.520 14445.050 1.530 14767.782 1.550 15450.680 1.560 15809.253 1.570 16177.906 1.580 16555.776 1.590 16942.046 1.600 17458.512 1.610 17840.710 1.620 18230.045 1.630 18625.915 1.640 19027.753 1.650 19435.033 1.660 19847.250 1.670 20263.918 1.680 20684.556 1.690 21114.588 1.700 21550.021 1.710 21986.822 1.720 22424.591 1.730 22862.951 1.740 23301.546 1.750 23740.040 1.760 24178.118 1.770 24615.482 1.780 25051.851 1.790 25486.960 1.800 25920.561 1.810 26352.421 1.820 26782.319 1.830 27210.049 1.840 27635.418 1.850 28058.242 1.860 28478.353 1.870 28895.587 1.880 29309.800 1.890 29720.851 1.900 30128.607 1.910 30532.951 1.920 30933.767 1.930 31330.947 1.940 31724.387 1.950 32113.982 1.960 32499.634 1.970 32881.232 1.980 33258.682 1.990 33631.879 2.000 34020.038 2.010 34365.181 2.020 34733.871 2.030 35096.671 2.040 35448.214 2.050 35795.207 2.060 36137.473 2.070 36479.276 2.080 36721.837 2.090 37049.540 2.100 37372.538 2.110 37690.811 2.120 38004.334 2.130 38313.090 2.140 38617.058 2.150 38916.224 2.160 39210.576 2.170 39500.101 2.180 39784.789 2.190 40064.637 2.200 40339.640 2.210 40609.797 2.220 40875.111 2.230 41138.329 2.240 41393.993 2.250 41644.832 2.260 41890.857 2.270 42132.083 2.280 42368.526 2.290 42600.207 2.300 42827.149 2.310 43049.376 2.320 43266.915 2.330 43479.796 2.340 43688.053 2.350 43891.723 2.360 44090.829 2.370 44285.441 2.380 44475.574 2.390 44661.282 2.400 44842.612 2.420 45192.332 2.440 45525.153 2.460 45841.521 2.480 46141.912 2.500 46426.829 2.520 46696.793 2.540 46952.344 2.560 47194.038 2.580 47422.677 2.600 47638.347 2.620 47841.864 2.640 48033.794 2.660 48214.701 2.680 48385.142 2.700 48545.660 2.720 48696.786 2.740 48839.033 2.760 48972.901 2.780 49098.866 2.800 49217.392 2.820 49328.915 2.840 49433.857 2.860 49532.612 2.880 49625.560 2.900 49713.060 2.950 49910.127 3.000 50080.556 3.050 50227.677 3.100 50354.946 3.150 50465.297 3.200 50561.199 3.250 50644.728 3.300 50717.635 3.350 50782.211 3.400 50834.971 3.450 50881.419 3.500 50922.340 3.550 50958.410 3.600 50990.109 3.650 51017.713 3.700 51042.092 3.750 51063.817 3.800 51083.159 3.850 51100.593 3.900 51116.200 3.950 51130.167 4.000 51142.669 4.100 51163.873 4.200 51180.889 4.300 51212.449 4.400 51205.605 4.500 51229.140 4.600 51221.749 4.700 51244.425 4.800 51249.187 4.900 51254.235 5.000 51259.327 5.100 51263.202 5.400 51267.954 6.200 51277.866 6.700 51280.791 7.000 51247.166 8.000 51285.714 13.400 51278.924 15.400 51290.886 16.800 51290.922 end abinitio poten 8 name "Bp 1Sigmag+" symmetry g + type grid lambda 0 mult 1 fit_factor 1e-8 weighting ps1997 0.01 40000.0 values 0.700 366089.787 0.710 346232.871 0.720 327400.452 0.730 309546.224 0.740 292626.553 0.750 276405.840 0.760 261225.432 0.770 246868.532 0.780 233287.497 0.790 220513.376 0.800 208329.146 0.810 196809.424 0.820 185918.073 0.830 175632.130 0.840 165921.324 0.850 156756.719 0.870 139955.508 0.890 125013.404 0.900 118175.263 0.910 111726.701 0.920 105644.573 0.930 99906.401 0.940 94490.818 0.950 89377.346 0.960 84546.556 0.970 79980.192 0.980 75661.249 0.990 71574.098 1.000 67704.541 1.005 65847.312 1.010 64039.805 1.015 62280.654 1.020 60568.549 1.025 58902.296 1.030 57280.738 1.035 55702.804 1.040 54167.253 1.071 45546.882 1.074 44791.064 1.075 44542.050 1.079 43560.440 1.092 40526.653 1.093 40302.844 1.096 39639.253 1.098 39203.107 1.104 37834.447 1.107 37158.876 1.112 36199.946 1.115 35620.483 1.116 35427.302 1.117 35235.708 1.118 35045.618 1.119 34856.993 1.120 34669.594 1.121 34483.697 1.123 34164.752 1.124 33983.022 1.125 33802.064 1.126 33622.175 1.127 33443.417 1.128 33265.734 1.129 33089.212 1.130 32913.850 1.131 32739.580 1.132 32566.525 1.133 32394.574 1.134 32223.773 1.135 32054.101 1.136 31885.565 1.137 31718.155 1.138 31551.871 1.139 31386.710 1.140 31222.653 1.141 31059.708 1.142 30897.869 1.143 30737.114 1.144 30577.479 1.145 30418.922 1.146 30261.448 1.147 30105.053 1.148 29949.732 1.149 29795.504 1.150 29642.303 1.155 28892.283 1.160 28172.515 1.165 27476.196 1.170 26807.975 1.175 26149.954 1.180 25536.655 1.185 24937.577 1.190 24357.711 1.195 23813.368 1.200 23277.803 1.205 22767.141 1.210 22279.502 1.215 21809.636 1.220 21362.902 1.225 20934.939 1.230 20526.579 1.235 20137.359 1.240 19767.087 1.245 19414.800 1.250 19080.318 1.255 18763.211 1.260 18463.059 1.265 18179.446 1.270 17911.966 1.275 17660.222 1.280 17423.824 1.285 17202.388 1.290 16995.541 1.295 16802.914 1.300 16624.150 1.305 16458.896 1.310 16306.808 1.315 16167.550 1.320 16040.795 1.325 15926.219 1.330 15823.511 1.335 15732.363 1.340 15652.477 1.345 15583.561 1.350 15525.331 1.355 15477.508 1.360 15439.824 1.365 15412.017 1.370 15393.828 1.375 15385.010 1.380 15385.320 1.385 15394.226 1.390 15412.093 1.395 15438.405 1.400 15472.947 1.410 15565.892 1.420 15689.353 1.430 15841.861 1.440 16022.064 1.450 16228.727 1.460 16460.736 1.480 16996.918 1.490 17299.443 1.520 18340.846 1.530 18728.237 1.550 19563.402 1.560 20010.468 1.570 20476.581 1.580 20961.090 1.590 21463.139 1.600 21981.857 1.610 22515.481 1.620 23062.617 1.630 23621.505 1.640 24190.262 1.650 24766.953 1.660 25349.656 1.670 25936.520 1.680 26525.812 1.690 27115.947 1.700 27705.505 1.710 28293.233 1.720 28878.032 1.730 29458.952 1.740 30035.149 1.750 30605.895 1.760 31170.549 1.770 31728.546 1.780 32279.385 1.790 32822.623 1.800 33357.871 1.810 33884.782 1.820 34403.052 1.830 34912.420 1.840 35412.644 1.850 35903.528 1.860 36384.899 1.870 36856.613 1.880 37318.546 1.890 37770.598 1.900 38212.682 1.910 38644.763 1.920 39066.790 1.930 39478.744 1.940 39880.621 1.950 40272.429 1.960 40654.223 1.970 41026.049 1.980 41387.976 1.990 41740.093 2.000 42130.027 2.010 42415.385 2.020 42772.979 2.030 43087.446 2.040 43391.791 2.050 43687.154 2.060 43973.710 2.070 44255.965 2.080 44559.602 2.090 44818.778 2.100 45069.310 2.110 45311.362 2.120 45545.132 2.130 45770.795 2.140 45988.553 2.150 46198.583 2.160 46401.085 2.170 46596.261 2.180 46784.310 2.190 46965.427 2.200 47139.814 2.210 47307.666 2.220 47469.185 2.230 47623.563 2.240 47772.992 2.250 47916.665 2.260 48054.773 2.270 48187.503 2.280 48315.039 2.290 48437.559 2.300 48555.241 2.310 48668.257 2.320 48776.777 2.330 48880.966 2.340 48980.983 2.350 49076.989 2.360 49169.127 2.370 49257.552 2.380 49342.406 2.390 49423.828 2.400 49501.953 2.420 49648.826 2.440 49784.015 2.460 49908.446 2.480 50022.974 2.500 50128.390 2.520 50225.434 2.540 50314.787 2.560 50397.062 2.580 50472.842 2.600 50542.651 2.620 50606.976 2.640 50666.261 2.660 50720.916 2.680 50771.315 2.700 50817.787 2.720 50860.681 2.740 50900.265 2.760 50936.803 2.780 50970.542 2.800 51001.697 2.820 51030.475 2.840 51057.056 2.860 51081.625 2.880 51104.327 2.900 51125.313 2.950 51171.088 3.000 51208.699 3.050 51239.614 3.100 51264.977 3.150 51285.771 3.200 51302.785 3.250 51316.670 3.300 51327.955 3.350 51337.088 3.400 51344.436 3.450 51350.299 3.500 51354.928 3.550 51358.547 3.600 51361.361 3.650 51363.488 3.700 51364.525 3.750 51364.544 3.800 51363.790 3.850 51362.597 3.900 51361.102 3.950 51359.394 4.000 51357.529 4.100 51353.488 4.200 51348.975 4.300 51316.350 4.400 51340.395 4.500 51335.289 4.600 51332.348 4.700 51306.969 4.800 51325.512 4.900 51322.910 5.000 51321.202 5.100 51319.163 5.400 51311.487 6.200 51302.114 6.700 51299.147 7.000 51292.300 8.000 51296.332 13.400 51299.713 15.400 51296.803 16.800 51296.313 end abinitio poten 9 name "e 3Pig" symmetry g type grid lambda 1 mult 3 fit_factor 1e-5 weighting ps1997 0.001 50000.0 values 0.700 420587.931 0.760 318795.062 0.790 280567.168 0.800 269129.738 0.810 264452.602 0.840 230631.062 0.860 211092.598 0.870 202128.353 0.880 193725.351 0.910 171185.346 0.940 152341.528 0.970 136721.514 0.990 127850.017 1.005 121938.257 1.025 114883.795 1.076 99101.817 1.080 97860.379 1.089 94265.856 1.090 93906.761 1.092 93450.012 1.094 92741.192 1.103 89633.593 1.116 85180.901 1.117 84867.685 1.119 84415.127 1.124 82661.039 1.127 81803.129 1.128 81521.103 1.129 81240.270 1.132 80406.997 1.133 80132.295 1.134 79859.124 1.135 79588.567 1.139 78515.637 1.140 78252.555 1.141 77988.534 1.142 77728.385 1.145 76952.912 1.147 76443.058 1.149 75937.513 1.155 74457.940 1.160 73007.167 1.165 71855.185 1.170 70711.549 1.175 69611.350 1.180 68555.318 1.185 67501.834 1.190 66519.797 1.200 64571.498 1.205 63646.047 1.210 62747.769 1.215 61879.467 1.225 60207.951 1.230 59410.855 1.245 57161.102 1.255 55773.568 1.260 55111.896 1.265 54471.110 1.270 53850.532 1.275 53249.815 1.280 52669.393 1.285 52106.941 1.290 51562.957 1.295 51037.029 1.300 50528.702 1.305 50037.599 1.310 49563.301 1.320 48663.604 1.330 47826.567 1.335 47430.709 1.340 47049.376 1.345 46682.309 1.350 46329.167 1.365 45350.119 1.370 45049.539 1.375 44761.318 1.380 44485.220 1.390 43968.212 1.410 43067.477 1.420 42679.731 1.440 42019.458 1.450 41743.988 1.460 41502.524 1.470 41293.441 1.480 41115.170 1.490 40966.168 1.510 40749.920 1.520 40679.385 1.530 40632.039 1.550 40599.047 1.570 40643.860 1.590 40749.129 1.600 40820.183 1.610 40903.916 1.620 40997.678 1.650 41327.841 1.660 41450.950 1.670 41579.227 1.680 41712.004 1.690 41848.700 1.700 41988.808 1.720 42277.572 1.730 42425.519 1.740 42575.441 1.770 43034.632 1.780 43190.147 1.800 43503.827 1.810 43661.698 1.830 43978.883 1.840 44138.017 1.850 42702.299 1.860 42988.259 1.870 43271.731 1.880 43552.517 1.900 44103.805 1.910 44373.966 1.920 44639.072 1.930 44897.711 1.940 45147.909 1.950 45385.803 1.960 45610.642 1.970 45819.156 1.980 46011.080 1.990 46188.263 2.000 46353.556 2.010 46509.705 2.020 46658.713 2.040 46945.095 2.050 47080.371 2.060 47212.061 2.090 47587.577 2.130 48046.382 2.180 48556.405 2.190 48650.128 2.200 48741.162 2.210 48829.499 2.220 48915.181 2.240 49081.421 2.250 49159.328 2.260 49234.727 2.270 49307.664 2.280 49378.177 2.290 49446.316 2.300 49512.131 2.310 49575.910 2.320 49637.214 2.330 49696.341 2.350 49808.285 2.360 49861.208 2.380 49961.233 2.420 50139.532 2.440 50218.680 2.460 50291.732 2.480 50359.101 2.500 50421.190 2.520 50478.381 2.540 50531.042 2.560 50579.526 2.580 50624.159 2.600 50665.263 2.620 50703.108 2.640 50737.975 2.660 50770.119 2.680 50799.772 2.700 50827.153 2.720 50852.463 2.740 50875.884 2.760 50897.588 2.780 50917.727 2.800 50936.446 2.820 50953.870 2.840 50970.120 2.900 51012.844 2.950 51042.807 3.000 51068.783 3.050 51091.578 3.100 51111.823 3.150 51129.995 3.200 51146.459 3.250 51161.495 end abinitio spin-orbit-x 2 2 name "" lambda 1 1 spin 1.0 1.0 type grid fit_factor 1e1 factor i (0, 1 or i) -i -i weighting ps1997 0.0001 30000.0 values (SO-T2-T2) 0.7000 37.7335893684 0.001 0.7100 36.5229453721 0.001 0.7200 35.4519956497 0.001 0.7300 34.4944214160 0.001 0.7400 33.6276385428 0.001 0.7600 28.1961983127 0.001 0.7700 28.0162097214 0.001 0.7800 27.8726362885 0.001 0.7900 28.2682265052 0.001 0.8000 27.8427652619 0.001 0.8100 25.4634264497 0.001 0.8200 25.0570927021 0.001 0.8600 23.7336424320 0.001 0.8700 23.2813372794 0.002 0.8900 22.7120790849 0.012 0.9000 22.4543142538 0.012 0.9100 22.2055932786 0.014 0.9300 21.7379168628 0.029 0.9400 21.5092670049 0.057 0.9500 21.2860195219 0.029 0.9600 21.0677382114 0.067 0.9800 20.6451527934 0.067 0.9900 20.4406011598 0.013 1.0050 20.1420426651 0.049 1.0100 20.0447209754 0.049 1.0150 19.9486430232 0.087 1.0300 19.6675749972 0.023 1.0350 19.5766854513 0.023 1.0400 19.4882993734 0.034 1.0760 18.8670569954 0.094 1.0790 18.8171174925 0.094 1.0800 18.8005624617 0.094 1.0890 18.6538692569 0.010 1.0900 18.6378261326 0.10 1.0920 18.6058745685 0.20 1.0940 18.5741282230 0.30 1.0990 18.4956852901 0.41 1.1000 18.4801425808 0.51 1.1030 18.4338512457 0.51 1.1070 18.3728838810 0.61 1.1150 18.2536285588 0.71 1.1160 18.2390054593 0.81 1.1180 18.2054033281 0.91 1.1210 18.1622415583 1.11 1.1220 18.1479792166 1.11 1.1230 18.1337650621 1.11 1.1240 18.0868489581 1.11 1.1250 18.0723721751 1.11 1.1260 18.0912218503 1.11 1.1290 18.0169162046 2.11 1.1300 18.0034070530 2.11 1.1310 17.9900053786 2.11 1.1390 17.8863997996 3.11 1.1420 17.8492285867 3.11 1.1430 17.8370478777 3.11 1.1450 17.8130548188 3.11 1.1460 17.8012177628 3.12 1.1470 17.7895101076 4.12 1.1550 17.7006172217 4.12 1.1650 18.3309489504 4.12 1.1700 18.2552882364 4.12 1.1750 18.1812236596 4.12 1.1850 18.0372048507 4.12 1.1900 17.9831418095 5.12 1.1950 17.9141371991 5.12 1.2000 17.8310413139 6.12 1.2100 17.6944683605 6.12 1.2150 17.6275099727 6.12 1.2200 17.5617596316 7.12 1.2250 17.4969648180 7.12 1.2300 17.4332307811 7.12 1.2350 17.3705591633 6.12 1.2400 17.3089451080 6.12 1.2450 17.2483791799 6.12 1.2500 17.1888482347 6.12 1.2550 17.1303384494 5.12 1.2700 16.9607830457 5.12 1.2750 16.9062030949 5.12 1.2800 16.8525671048 5.12 1.2900 16.7480638620 5.12 1.2950 16.6971672034 5.12 1.3050 16.5980134352 5.12 1.3200 16.4556738721 5.12 1.3300 16.3648916733 5.12 1.3350 16.3206974034 5.12 1.3450 16.2346421783 5.12 1.3600 16.1246405593 4.12 1.3650 16.0847497395 4.12 1.3700 16.0455774188 4.12 1.3800 15.9693554074 4.12 1.3950 15.8601828838 4.12 1.4100 15.7569859946 4.12 1.4300 15.6282888160 4.12 1.4400 15.5676062951 4.12 1.4700 15.3994542945 4.12 1.4800 15.3478283332 3.12 1.4900 15.2983163874 3.12 1.5100 15.2090089968 3.12 1.5300 15.1241694543 3.12 1.5500 15.0512039367 3.12 1.5800 14.9383686580 3.12 1.5900 14.9053062363 3.12 1.6000 14.8789555027 3.12 1.6100 14.8530105256 3.12 1.6200 14.8231181338 2.12 1.6300 14.7941233560 2.12 1.6600 14.7117176602 1.11 1.6800 14.6598433234 0.11 1.7100 14.5852980820 0.91 1.7300 14.5370959037 0.81 1.7500 14.4895861869 0.71 1.7700 14.4423429863 0.60 1.7800 14.4186842287 0.60 1.7900 14.3949242844 0.60 1.8000 14.3710028950 0.50 1.8300 14.2976215054 0.55 1.8400 14.2723786713 0.51 1.8600 14.2202255179 0.47 1.9200 14.0423589380 0.48 1.9800 13.7973970916 0.31 1.9900 13.7430744305 0.36 2.0300 13.4965437954 0.26 2.0400 13.4562398168 0.24 2.0600 13.3867201411 0.19 2.0800 13.3053294945 0.16 2.1900 12.5574226990 0.12 2.2000 12.4626627878 0.12 2.2400 12.0289650875 0.11 2.2800 11.5026018445 0.14 2.3200 10.8719169526 0.11 2.3400 10.5150687719 0.17 2.3500 10.3260685606 0.15 2.3600 10.1299715413 0.052 2.3700 9.9268460823 0.050 2.3800 9.7167449227 0.049 2.4200 8.8092466945 0.042 2.4400 8.3180126467 0.039 2.4600 7.8049066888 0.037 2.5000 6.7254402110 0.033 2.5200 6.1664334474 0.032 2.6800 1.7536292086 0.025 2.7000 1.2592990845 0.024 2.7200 0.7850520067 0.024 2.7800 -0.5093172570 0.023 3.0500 -4.1662882915 0.021 3.1000 -4.5532578685 0.021 3.1500 -4.8798734741 0.021 3.2000 -5.1557642655 0.021 3.4500 -6.0145064872 0.021 3.5000 -6.1165294276 0.021 3.6000 -6.2773209402 0.021 3.6500 -6.3400508207 0.021 3.8000 -6.4814041692 0.021 3.9000 -6.5446871908 0.021 3.9500 -6.5694030782 0.021 4.0000 -6.5906186012 0.021 4.1000 -6.6242067710 0.011 4.2000 -6.6486061978 0.011 4.3000 -6.6325551426 0.11 4.4000 -6.6791300893 0.11 4.6000 -6.6952146043 0.11 4.8000 -6.7096291812 0.11 4.9000 -6.7119995395 0.21 5.0000 -6.7143491935 0.21 5.1000 -6.7201484360 0.21 5.3000 -6.7105043107 0.21 5.4000 -6.7178120445 0.21 5.5000 -6.7179375675 0.21 5.6000 -6.7184189387 0.21 5.7000 -6.7186427471 0.21 5.8000 -6.7185940418 0.21 5.9000 -6.7187823517 0.21 6.1000 -6.7188022024 0.21 6.2000 -6.7192218341 0.21 6.3000 -6.7191125599 0.21 6.4000 -6.7194955988 0.21 6.6000 -6.7196232679 0.21 6.8000 -6.7196240242 0.21 7.0000 -6.7121418517 0.21 7.4000 -6.7123971526 0.21 8.0000 -6.7198675182 0.21 9.8000 -6.7132457607 0.21 10.8000 -6.7205768660 0.21 12.8000 -6.7205365557 0.21 13.2000 -6.6858310001 0.21 13.4000 -6.6849166344 0.21 15.2000 -6.7205119102 0.21 15.4000 -6.7206110981 0.21 15.6000 -6.6865224586 0.21 16.0000 -6.7206650546 0.21 16.2000 -6.7122052105 0.21 16.6000 -6.7203932547 0.21 17.0000 -6.6862767078 0.21 17.2000 -6.6865080640 0.21 17.4000 -6.7196172745 0.21 17.6000 -6.7204993537 0.21 18.0000 -6.7202291014 0.21 18.8000 -6.7122875318 0.21 19.2000 -6.7122894270 0.21 end (2017) abinitio spin-orbit-x 6 6 name "" lambda 1 1 spin 1.0 1.0 sigma 1.0 1.0 type grid factor -i (0, 1 or i) -i -i fit_factor 1e2 values ( SO-66) 0.7600 27.6814301760 0.7900 27.7742056328 0.8000 27.3618290669 0.8100 26.8682681242 0.8400 25.5226464151 0.8600 24.7456426680 0.8700 24.2932201540 0.8800 23.9316259740 0.9100 22.9631776099 0.9400 22.1023050268 0.9700 21.3306438222 0.9900 20.8559182687 1.0050 20.5182380565 1.0250 20.0877303591 1.0800 19.0363907415 1.0890 18.8721126270 1.0900 18.8540746431 1.0920 18.8181219099 1.0940 18.7823283703 1.1030 18.6232939987 1.1160 18.3992542139 1.1170 18.3823009214 1.1190 18.3456782901 1.1240 18.2236911008 1.1270 18.1741894269 1.1280 18.1579813235 1.1290 18.1418770653 1.1320 18.0939736286 1.1330 18.0781346148 1.1340 18.0623516275 1.1350 18.0465549926 1.1390 17.9843463842 1.1400 17.9689086632 1.1410 17.9535644268 1.1420 17.9382493204 1.1450 17.8927404497 1.1470 17.8627242048 1.1490 17.8329817185 1.1550 17.7455822767 1.1600 17.5199355403 1.1650 17.4335294759 1.1700 17.3481118022 1.1750 17.2636868113 1.1800 17.1802358981 1.1850 17.0978390222 1.1900 17.0436919287 1.2000 16.8685859997 1.2050 16.7870209109 1.2100 16.7056680568 1.2150 16.6337117280 1.2250 16.4631937329 1.2300 16.3828335771 1.2450 16.1428170268 1.2550 15.9833942690 1.2600 15.9037451322 1.2650 15.8241026167 1.2700 15.7443950900 1.2750 15.6646019117 1.2800 15.5846821622 1.2850 15.5045756371 1.2900 15.4242451496 1.2950 15.3436314085 1.3000 15.2627070042 1.3050 15.1814157746 1.3100 15.0997077379 1.3200 14.9348259095 1.3300 14.7676592467 1.3350 14.6830629999 1.3400 14.5977635248 1.3450 14.5116752352 1.3500 14.4371118967 1.3650 14.1700932371 1.3700 14.0790526191 1.3750 13.9869162938 1.3800 13.8936188354 1.3900 13.7033653793 1.4100 13.3069924527 1.4200 13.1002588119 1.4400 12.6687232687 1.4500 12.4437626019 1.4600 12.2127763889 1.4700 11.9760087103 1.4800 11.7338769196 1.4900 11.4868428955 1.5100 10.9785709200 1.5200 10.7218266810 1.5300 10.4633995089 1.5500 9.9469728608 1.5700 9.4399144170 1.5900 8.9496509012 1.6000 8.7139296649 1.6100 8.4838070443 1.6200 8.2603444319 1.6500 7.6332705034 1.6600 7.4362600094 1.6700 7.2452026745 1.6800 7.0595516186 1.6900 6.8787538847 1.7000 6.7022085467 1.7200 6.3592733490 1.7300 6.1915150633 1.7400 6.0252985937 1.7700 5.5286735236 1.7800 5.3613932269 1.8000 5.0199652535 1.8100 4.8444027086 1.8300 4.4801686762 1.8400 4.2901741585 1.8500 4.0940995732 1.8600 3.8913425993 1.8700 3.6813501653 1.8800 3.4636466376 1.9000 3.0031722929 1.9100 2.7597192860 1.9200 2.5070364462 1.9300 2.2449633544 1.9400 1.9737929212 1.9500 1.6931946204 1.9600 1.4030109773 1.9700 1.1038809244 1.9800 0.7961974441 1.9900 0.4805243844 2.0000 0.1575760388 2.0100 -0.1717582945 2.0200 -0.5064567166 2.0400 -1.1976900176 2.0500 -1.5419371791 2.0600 -1.8868340524 2.0900 -2.9114728946 2.1300 -4.2042349343 2.1800 -5.6064664115 2.1900 -5.8515122641 2.2000 -6.0839265585 2.2100 -6.3036347530 2.2200 -6.5106166355 2.2400 -6.8949774991 2.2500 -7.0640019801 2.2600 -7.2210202450 2.2700 -7.3663454070 2.2800 -7.5003639723 2.2900 -7.6234579437 2.3000 -7.7360704455 2.3100 -7.8385263526 2.3200 -7.9315325519 2.3300 -8.0154453743 2.3500 -8.1577129166 2.3600 -8.2170942014 2.3800 -8.3144949236 2.4200 -8.4357172599 2.4400 -8.4657716018 2.4600 -8.4791897506 2.4800 -8.4784402874 2.5000 -8.4657471925 2.5200 -8.4430862075 2.5400 -8.4122028362 2.5600 -8.3746304437 2.5800 -8.3317136877 2.6000 -8.2845568160 2.6200 -8.2342478217 2.6400 -8.1816721123 2.6600 -8.1275283075 2.6800 -8.0724619657 2.7000 -8.0170099293 2.7200 -7.9616471466 2.7400 -7.9067176535 2.7600 -7.8525059744 2.7800 -7.7992735692 2.8000 -7.7472571542 2.8200 -7.6966042594 2.8400 -7.6474374429 2.9000 -7.5096600237 2.9500 -7.4065771491 3.0000 -7.3141755402 3.0500 -7.2320405401 3.1000 -7.1595296585 3.1500 -7.0958664779 3.2000 -7.0402217793 3.2500 -6.9917837364 end ( !MRCI trans <1.2, S=1|LSZ|1.3,S=0> -0.000087927801i au = -19.297921581132i cm-1 = -i*a) ( !MRCI trans <1.3, S=1|LSZ|1.2,S=0> 0.000087927801i au = 19.297921581132i cm-1 = -i*a) (| 1> = 1/s2 (|1.2>+i*|1.3>)) (|-1> = 1/s2 (|1.2>-i*|1.3>)) (< 1|LSZ| 1 > = 1/2*( a+a ) = a) (<-1|LSZ|-1 > = 1/2*( -a-a ) = -a) (< 1|LSZ|-1 > = 1/2*( a-a ) = 0) (2017) abinitio spin-orbit-x 2 3 name "" lambda 1 1 spin 1.0 0.0 sigma 0.0 0.0 type grid factor -i (0, 1 or i) fit_factor 1e-2 -i -i values (SO22ST) 0.700 -34.84523894 0.710 -34.28025604 0.720 -33.11034564 0.740 -31.83045476 0.760 -30.14320601 0.770 -29.53349461 0.780 -28.95539428 0.800 -28.16565360 0.810 -25.20931452 0.820 -24.75705356 0.830 -24.32384963 0.840 -23.94291996 0.850 -23.58378502 0.860 -23.24071720 0.870 -22.75630000 0.880 -22.44904287 0.890 -22.12070884 0.900 -21.83085903 0.910 -21.57420607 0.930 -21.02458495 0.940 -20.77087255 0.950 -20.54248956 0.960 -20.30200911 0.980 -19.82673316 0.990 -19.60757933 1.005 -19.30393802 1.010 -19.20137976 1.015 -19.10046120 1.020 -19.00118086 1.030 -18.80736337 1.040 -18.60551815 1.076 -17.95923462 1.079 -17.92769260 1.080 -17.91196201 1.081 -17.89628374 1.089 -17.75830253 1.090 -17.74330479 1.092 -17.72813876 1.094 -17.69839821 1.096 -17.65467364 1.099 -17.61128613 1.100 -17.59692800 1.103 -17.56792348 1.107 -17.49878055 1.115 -17.39191915 1.116 -17.37919827 1.117 -17.36633990 1.118 -17.35181172 1.121 -17.31439872 1.122 -17.30226909 1.123 -17.29017346 1.124 -17.27281117 1.125 -17.25244132 1.126 -17.25356279 1.128 -17.21957266 1.129 -17.20647384 1.130 -17.18712103 1.131 -17.17424185 1.132 -17.16758310 1.134 -17.14196255 1.135 -17.12320055 1.136 -17.11064090 1.137 -17.09803928 1.138 -17.09149658 1.139 -17.07905341 1.140 -17.06087767 1.142 -17.03640398 1.143 -17.02998924 1.144 -17.01221537 1.145 -17.00025630 1.146 -16.99400917 1.148 -16.97032370 1.149 -16.95876387 1.150 -16.94159554 1.155 -16.89080831 1.160 -17.40281896 1.170 -17.26554008 1.175 -17.19897867 1.180 -17.13544780 1.185 -17.06961175 1.190 -17.02883089 1.195 -16.96773536 1.210 -16.76488747 1.215 -16.70654552 1.220 -16.64725292 1.230 -16.53294403 1.235 -16.47715393 1.240 -16.42224319 1.250 -16.31502619 1.255 -16.26271346 1.260 -16.21122724 1.265 -16.16057927 1.270 -16.11087820 1.275 -16.06184254 1.280 -16.01360160 1.285 -15.96613412 1.290 -15.91943135 1.295 -15.87348222 1.300 -15.82827057 1.305 -15.78378812 1.310 -15.74002091 1.315 -15.69695912 1.320 -15.65458933 1.325 -15.61289937 1.330 -15.57187836 1.335 -15.53151735 1.340 -15.49180413 1.345 -15.45272805 1.350 -15.43589311 1.360 -15.36028637 1.370 -15.28707276 1.375 -15.25134118 1.380 -15.21618031 1.385 -15.18158007 1.390 -15.14753647 1.395 -15.11403872 1.400 -15.08107866 1.420 -14.95445912 1.430 -14.89417562 1.440 -14.83582834 1.450 -14.77936744 1.460 -14.72473471 1.470 -14.67187789 1.480 -14.62074740 1.490 -14.57129993 1.510 -14.48256794 1.520 -14.43843419 1.530 -14.39501403 1.550 -14.31767579 1.570 -14.23338137 1.580 -14.19565392 1.590 -14.15885894 1.620 -14.06484163 1.640 -13.99766944 1.650 -13.96488644 1.660 -13.93266447 1.680 -13.86917862 1.700 -13.80692934 1.710 -13.77616497 1.720 -13.74559159 1.760 -13.62455977 1.770 -13.59447134 1.780 -13.56439685 1.790 -13.53430906 1.820 -13.44371949 1.840 -13.38280705 1.860 -13.32125057 1.870 -13.29018202 1.880 -13.25886005 1.890 -13.22727214 1.900 -13.19538745 1.910 -13.16317103 1.920 -13.13057913 1.930 -13.09755598 1.940 -13.06402341 1.950 -13.02985930 1.960 -12.99487249 1.980 -12.92095942 1.990 -12.88049695 2.000 -12.83557529 2.010 -12.78339342 2.040 -12.58444035 2.050 -12.52485891 2.060 -12.47101995 2.080 -12.37363360 2.090 -12.32769833 2.100 -12.28272095 2.110 -12.23838116 2.120 -12.19448481 2.130 -12.15094843 2.140 -12.10772553 2.160 -12.02212734 2.180 -11.93783904 2.200 -11.85515913 2.210 -11.81456976 2.220 -11.77456171 2.230 -11.73676260 2.240 -11.69811751 2.250 -11.66025304 2.260 -11.62317403 2.280 -11.55164233 2.290 -11.51728234 2.300 -11.48392274 2.320 -11.42031190 2.330 -11.39016290 2.340 -11.36114531 2.350 -11.33327709 2.360 -11.30657843 2.370 -11.28105126 2.380 -11.25669967 2.390 -11.23352183 2.400 -11.21151429 2.420 -11.17094920 2.440 -11.13485093 2.460 -11.10299757 2.480 -11.07510594 2.500 -11.05087753 2.520 -11.02994983 2.540 -11.01198231 2.560 -10.99350313 2.600 -10.96949828 2.640 -10.95241520 2.660 -10.94857125 2.680 -10.94306451 2.700 -10.93849001 2.720 -10.93472169 2.740 -10.93163806 2.760 -10.92917638 2.800 -10.92572644 2.820 -10.92464818 2.840 -10.92393572 2.860 -10.92355335 2.880 -10.92344934 2.900 -10.92358451 2.950 -10.92486988 3.050 -10.93012315 3.100 -10.93348459 3.150 -10.93707154 3.200 -10.94068487 3.250 -10.94424771 3.300 -10.94773566 3.350 -10.95093122 3.400 -10.95392530 3.450 -10.95660480 3.500 -10.95907027 3.550 -10.96133618 3.600 -10.96363318 3.650 -10.96528969 3.750 -10.97002348 3.800 -10.97252624 3.850 -10.97422885 3.900 -10.97587625 3.950 -10.97665638 4.100 -10.97912763 4.300 -10.92637456 4.400 -10.97983166 4.600 -10.97874620 4.700 -10.99496278 4.800 -10.99635023 4.900 -10.99554067 5.000 -10.99574671 5.100 -11.00213238 5.300 -10.97249759 5.400 -10.99332857 5.500 -10.99244330 5.600 -10.99223672 5.700 -10.99175767 5.800 -10.99097233 5.900 -10.99063162 6.000 -10.99035353 6.100 -10.98958424 6.200 -10.98975561 6.300 -10.98916323 6.400 -10.98935447 6.500 -10.98886306 6.600 -10.98883073 6.700 -10.98836424 6.800 -10.98820031 6.900 -10.98762400 7.200 -10.96392729 7.400 -10.96377855 7.600 -10.98688793 7.800 -10.98597192 8.000 -10.98582962 8.200 -10.98560579 8.400 -10.98608518 8.600 -10.98598302 8.800 -10.98583888 9.000 -10.98554069 9.200 -10.98465263 9.400 -10.96182489 9.600 -10.96174497 9.800 -10.96163018 10.200 -10.98381853 10.400 -10.98423786 10.800 -10.98430301 12.600 -10.91801830 12.800 -10.98346838 13.200 -10.92012332 13.400 -10.91857914 13.600 -10.92026350 15.200 -10.98295885 15.400 -10.98308578 15.600 -10.92076036 15.800 -10.98396734 16.000 -10.98309284 16.200 -10.95979152 16.600 -10.98263657 16.800 -10.98120621 17.000 -10.92018746 17.200 -10.92053674 17.400 -10.98135334 17.600 -10.98269440 17.800 -10.98086799 18.000 -10.98225079 18.200 -10.98262474 18.600 -10.95965814 18.800 -10.95972887 19.000 -10.95970189 19.200 -10.95969517 end ( !MRCI trans <1.1|LSZ|1.4> 0.000000630016i au = 0.138272617988i cm-1) (if we change |1.4> to |1.4,sigma=0> = i*|1.4>, this matrix element should become real) (2017) ( -i*|1.4> ) abinitio spin-orbit 1 4 name "" lambda 0 0 spin 0.0 1.0 type grid factor 1.0 fit_factor 1e-2 values 0.7000 1.964747277 0.7100 1.682471606 0.7200 1.468041114 0.7300 1.301962407 0.7400 1.168640584 0.7500 1.106260770 0.7600 1.055501997 0.7700 0.985433551 0.7800 0.893358180 0.7900 0.786279166 0.8000 0.715692389 0.8100 0.652470823 0.8200 0.599234255 0.8300 0.544519034 0.8400 0.488564649 0.8500 0.431378865 0.8700 0.310815591 0.8800 0.250826353 0.8900 0.190118977 0.9000 0.128936193 0.9100 0.067316273 0.9300 -0.057850192 0.9400 -0.120719282 0.9500 -0.183995714 0.9600 -0.248062127 0.9700 -0.311790527 0.9800 -0.376648055 0.9900 -0.441616595 1.0050 -0.540033583 1.0100 -0.573131056 1.0150 -0.605308905 1.0200 -0.638750282 1.0250 -0.672455259 1.0300 -0.706504460 1.0350 -0.741019581 1.0400 -0.776808331 1.0760 -1.039996202 1.0790 -1.061198794 1.0800 -1.068284062 1.0810 -1.075387554 1.0890 -1.132640681 1.0900 -1.139854647 1.0920 -1.154329487 1.0940 -1.168868015 1.0960 -1.183470038 1.0990 -1.205519247 1.1000 -1.212916872 1.1030 -1.235252044 1.1070 -1.265757439 1.1150 -1.441069812 1.1160 -1.451430888 1.1170 -1.461013388 1.1180 -1.469731233 1.1190 -1.478397886 1.1210 -1.495198796 1.1220 -1.503474984 1.1230 -1.511710299 1.1240 -1.540884990 1.1250 -1.548945311 1.1260 -1.536591757 1.1270 -1.564966862 1.1280 -1.572974482 1.1310 -1.597041335 1.1320 -1.605093354 1.1330 -1.613165419 1.1340 -1.621255315 1.1350 -1.629364792 1.1360 -1.637494989 1.1370 -1.645642802 1.1380 -1.653823035 1.1390 -1.662021896 1.1400 -1.670244003 1.1430 -1.695055643 1.1450 -1.711726749 1.1460 -1.720100675 1.1470 -1.728503219 1.1490 -1.745391443 1.1500 -1.753880671 1.1550 -1.796774451 1.1600 -1.810075614 1.1650 -1.852675219 1.1700 -1.896102877 1.1750 -1.940387661 1.1800 -1.985551019 1.1850 -2.031650193 1.1900 -2.082580444 1.1950 -2.135142520 1.2000 -2.184017486 1.2050 -2.233558558 1.2100 -2.284037234 1.2150 -2.335338332 1.2200 -2.387988310 1.2250 -2.441886254 1.2350 -2.552563959 1.2400 -2.609721096 1.2500 -2.728044987 1.2550 -2.789327774 1.2600 -2.852051871 1.2650 -2.916338402 1.2700 -2.982198812 1.2750 -3.049768630 1.2850 -3.190217674 1.2900 -3.263246526 1.2950 -3.338250743 1.3000 -3.415312989 1.3050 -3.494662827 1.3100 -3.576112488 1.3150 -3.659897347 1.3200 -3.746117927 1.3250 -3.834859747 1.3300 -3.926270447 1.3350 -4.020451229 1.3400 -4.117524055 1.3500 -4.319843801 1.3550 -4.426454059 1.3600 -4.536513520 1.3700 -4.767618642 1.3750 -4.889004628 1.3800 -5.014518458 1.3900 -5.278686154 1.3950 -5.417783668 1.4000 -5.561844317 1.4100 -5.865812017 1.4300 -6.544557248 1.4400 -6.924060684 1.4500 -7.333808605 1.4600 -7.776628500 1.4700 -8.255085939 1.4800 -8.772787888 1.4900 -9.331608219 1.5100 -10.656043147 1.5200 -11.355422653 1.5300 -12.098790920 1.5500 -13.728357346 1.5800 -16.310967569 1.5900 -17.184554980 1.6100 -18.875236441 1.6200 -19.648175604 1.6500 -21.621238114 1.6700 -22.632055785 1.6800 -23.052284975 1.6900 -23.422376403 1.7100 -24.032876369 1.7200 -24.283285128 1.7800 -25.272487576 1.7900 -25.378118417 1.8600 -25.873744230 1.8700 -25.921230890 1.8800 -25.964862662 1.9300 -26.139086432 1.9400 -26.167279783 1.9600 -26.218723665 1.9700 -26.242231728 1.9800 -26.264416571 1.9900 -26.285378207 2.0100 -26.324056409 2.0400 -26.377420268 2.0600 -26.399348602 2.0700 -26.408042446 2.0800 -26.417169340 2.0900 -26.423623304 2.1000 -26.429136915 2.1100 -26.433740624 2.1500 -26.442895850 2.1600 -26.442800945 2.1700 -26.441747059 2.1900 -26.436720766 2.2000 -26.432728340 2.2100 -26.427736388 2.2300 -26.326790906 2.2600 -26.287870370 2.2700 -26.274460166 2.2800 -26.260073872 2.2900 -26.244708817 2.3100 -26.211057596 2.3200 -26.192775194 2.3300 -26.173524328 2.3500 -26.132104109 2.3600 -26.109936004 2.3700 -26.086809479 2.3800 -26.062706463 2.3900 -26.037633395 2.4000 -26.011563363 2.4200 -25.956463525 2.4400 -25.897314884 2.4600 -25.834052951 2.4800 -25.766561428 2.5200 -25.618430661 2.5400 -25.534435639 2.5800 -25.358724311 2.6000 -25.263729290 2.6200 -25.164004124 2.6400 -25.059622455 2.6600 -24.950761559 2.6800 -24.837668331 2.7000 -24.723106814 2.7200 -24.602493489 2.7600 -24.352459266 2.7800 -24.224054695 2.8000 -24.094113004 2.8200 -23.963171719 2.8400 -23.831778283 2.8600 -23.700451676 2.8800 -23.569669539 2.9000 -23.439937808 2.9500 -23.122413720 3.0000 -22.818464366 3.1000 -22.262517653 3.1500 -22.012556138 3.2000 -21.781059648 3.2500 -21.567195395 3.3000 -21.369733827 3.4000 -21.020759218 3.5000 -20.726678200 3.5500 -20.600097487 3.6000 -20.490245680 3.6500 -20.394609965 3.7000 -20.325322430 3.7500 -20.261716642 3.8000 -20.209956814 3.8500 -20.152355321 3.9000 -20.100495565 3.9500 -20.051189652 4.0000 -20.006176986 4.1000 -19.930437109 4.2000 -19.874038156 4.4000 -19.814836324 4.6000 -19.826253082 end (2017) (-i phase factor is used for state 4 |1.4=> b3Sigma- to remove the complex factor of SO) abinitio spin-orbit 8 4 name "" lambda 0 0 spin 0.0 1.0 type grid units bohr cm-1 factor -1.0 fit_factor 1e-2 values (S3-S1T4-B'-b) 0.7000 6.30092255 0.7100 2.73338891 0.7200 -0.37918295 0.7300 -3.02012498 0.7400 -5.25022841 0.7500 -6.10651500 0.7600 -7.05697341 0.7700 -8.27705682 0.7800 -9.61794924 0.7900 -11.83394643 0.8000 -12.51098013 0.8100 -13.09665542 0.8200 -13.56341671 0.8300 -14.04064857 0.8400 -14.54393167 0.8500 -15.07866897 0.8700 -16.33298295 0.8800 -16.97172696 0.8900 -17.63974224 0.9000 -18.34127290 0.9100 -19.07532604 0.9300 -20.63652611 0.9400 -21.44667628 0.9500 -22.26955902 0.9600 -23.09534479 0.9700 -23.91721458 0.9800 -24.72102481 0.9900 -25.49860786 1.0050 -26.59225185 1.0100 -26.93298700 1.1150 -30.51492068 1.1160 -30.71933920 1.1170 -30.86354109 1.1180 -30.97294654 1.1190 -31.05269666 1.1210 -31.16489560 1.1220 -31.20549472 1.1230 -31.23872499 1.1240 -31.30085210 1.1250 -31.31133521 1.1260 -31.30840422 1.1270 -31.32760119 1.1280 -31.33399232 1.1310 -31.34776782 1.1320 -31.35095852 1.1330 -31.35361037 1.1340 -31.35569668 1.1350 -31.35737373 1.1360 -31.35842845 1.1370 -31.35910918 1.1380 -31.35940793 1.1390 -31.35930145 1.1400 -31.35881183 1.1430 -31.35520547 1.1450 -31.35113839 1.1460 -31.34862014 1.1470 -31.34579951 1.1490 -31.33927952 1.1500 -31.33557484 1.1550 -31.31292287 1.1600 -31.00179283 1.1650 -30.98052068 1.1700 -30.95536143 1.1750 -30.92669325 1.1800 -30.89480611 1.1850 -30.85997463 1.1900 -30.85316373 1.1950 -30.82477217 1.2000 -30.78112739 1.2050 -30.73288374 1.2100 -30.68205022 1.2150 -30.62821153 1.2200 -30.57376809 1.2250 -30.51543706 1.2350 -30.39732810 1.2400 -30.33600921 1.2500 -30.21077007 1.2550 -30.14714835 1.2600 -30.08224514 1.2650 -30.01700050 1.2700 -29.95121382 1.2750 -29.88495352 1.2850 -29.75125874 1.2900 -29.68392464 1.2950 -29.61631957 1.3000 -29.54847691 1.3050 -29.48081433 1.3100 -29.41256242 1.3150 -29.34412692 1.3200 -29.27551410 1.3250 -29.20672241 1.3300 -29.13774518 1.3350 -29.06857171 1.3400 -28.99918078 1.3500 -28.88789776 1.3550 -28.81734168 1.3600 -28.74643380 1.3700 -28.60334287 1.3750 -28.53103102 1.3800 -28.45810959 1.3900 -28.31004557 1.3950 -28.23473919 1.4000 -28.15841871 1.4100 -28.00220847 1.4300 -27.67102625 1.4400 -27.49290290 1.4500 -27.30380966 1.4600 -27.10133310 1.4700 -26.88382818 1.4800 -26.64561973 1.4900 -26.38645721 1.5100 -25.75913654 1.5200 -25.39799287 1.5300 -24.99240515 1.5500 -24.03280744 1.5800 -22.18880775 1.5900 -21.47040599 1.6100 -19.92065497 1.6200 -19.11323086 1.6500 -16.71160736 1.6700 -15.22713646 1.6800 -14.54197687 1.6900 -13.89761357 1.7100 -12.73286434 1.7200 -12.21063246 1.7800 -9.78778922 1.7900 -9.48101407 1.8600 -7.85882314 1.8700 -7.68540197 1.8800 -7.52328437 1.9300 -6.85492440 1.9400 -6.74517536 1.9600 -6.54559711 1.9700 -6.45502919 1.9800 -6.37018319 1.9900 -6.29075032 2.0100 -6.14647908 2.0400 -5.94586976 2.0600 -5.83940803 2.0700 -5.79488112 2.0800 -5.70849997 2.0900 -5.67280214 2.1000 -5.64042731 2.1100 -5.61121205 2.1500 -5.52317607 2.1600 -5.50775537 2.1700 -5.49475219 2.1900 -5.47560663 2.2000 -5.46928105 2.2100 -5.46499557 2.2300 -5.60023340 2.2600 -5.62196426 2.2700 -5.63290041 2.2800 -5.64544511 2.2900 -5.65952104 2.3100 -5.69197638 2.3200 -5.71021128 2.3300 -5.72968644 2.3500 -5.77205664 2.3600 -5.79484638 2.3700 -5.81857851 2.3800 -5.84319937 2.3900 -5.86863108 2.4000 -5.89481343 2.4200 -5.94911723 2.4400 -6.00560629 2.4600 -6.06369145 2.4800 -6.12287890 2.5200 -6.24251532 2.5400 -6.30132644 2.5800 -6.41807226 2.6000 -6.47464843 2.6200 -6.52973226 2.6400 -6.58320745 2.6600 -6.63500049 2.6800 -6.68510436 2.7000 -6.73424067 2.7200 -6.78119599 2.7600 -6.87121178 2.7800 -6.91467183 2.8000 -6.95739764 2.8200 -6.99962090 2.8400 -7.04157001 2.8600 -7.08344984 2.8800 -7.12546721 2.9000 -7.16774502 2.9500 -7.27573874 3.0000 -7.38822641 3.1000 -7.62907696 3.1500 -7.75707574 3.2000 -7.88914585 3.2500 -8.02430530 3.3000 -8.16131929 3.4000 -8.43540644 3.5000 -8.69789411 3.5500 -8.81720466 3.6000 -8.92046983 3.6500 -8.98023632 3.7000 -9.02956410 3.7500 -9.07517953 3.8000 -9.10928424 3.8500 -9.16129389 3.9000 -9.20995431 3.9500 -9.25958136 4.0000 -9.30618859 4.1000 -9.38561186 4.2000 -9.44185955 4.4000 -9.47356364 4.6000 -9.38958824 4.7000 -9.59162937 4.8000 -9.55537935 4.9000 -9.51520989 5.0000 -9.45473919 5.4000 -9.04961832 5.5000 -8.92109818 5.6000 -8.77393166 5.7000 -8.61917028 5.8000 -8.46190626 5.9000 -8.28646547 6.0000 -8.10322784 6.1000 -7.92874623 6.2000 -7.71933828 6.3000 -7.51847158 6.4000 -7.29404818 6.5000 -7.08665120 6.6000 -6.86935337 6.7000 -6.66978593 6.8000 -6.45352380 6.9000 -6.26537350 7.6000 -4.78419795 7.8000 -4.44989199 8.0000 -4.07805180 15.2000 -0.21200146 15.4000 -0.19785797 15.8000 -0.16876194 16.0000 -0.16364102 16.2000 -0.17803647 16.6000 -0.13953464 16.8000 -0.13855481 17.4000 -0.11641167 17.6000 -0.10440451 17.8000 -0.10631390 18.0000 -0.09549307 18.2000 -0.08962314 18.6000 -0.10557251 18.8000 -0.07042197 19.0000 -0.05747737 19.2000 -0.05030470 end ( !MRCI trans <1.4 Sigma=0|LSX|1.6 Sigma=1> 0.000039566078i au = 8.683750346032i cm-1 = i*a) ( !MRCI trans <1.4 Sigma=0|LSY|1.7 Sigma=1> -0.000039566096 au = -8.683754227185 cm-1 = -a) ( !MRCI trans <1.4 Sigma=0|LSX|1.6 Sigma=-1> 0.000039566078i au = 8.683750346032i cm-1 = i*a) ( !MRCI trans <1.4 Sigma=0|LSY|1.7 Sigma=-1> 0.000039566096 au = 8.683754227185 cm-1 = a) ( !MRCI trans <1.4 Sigma= 1|LSX|1.6 Sigma=0> 0.000039566078i au = 8.683750346032i cm-1 = i*a) ( !MRCI trans <1.4 Sigma= 1|LSY|1.7 Sigma=0> 0.000039566096 au = 8.683754227185 cm-1 = a) ( !MRCI trans <1.4 Sigma=-1|LSX|1.6 Sigma=0> 0.000039566078i au = 8.683750346032i cm-1 = i*a) ( !MRCI trans <1.4 Sigma=-1|LSY|1.7 Sigma=0> -0.000039566096 au = -8.683754227185 cm-1 = -a) (|-1> = 1/s2 (|1.7>+i*|1.6>)) (| 1> = 1/s2 (|1.7>-i*|1.6>)) (< 1.4|LSX| 1> = 1/s2*( -i*i*a ) = 1/s2*a ) (< 1.4|LSX|-1> = 1/s2*( i*i*a ) = -1/s2*a ) (< 1.4|LSY| 1> = 1/s2*( -a ) = -a/s2 ) (< 1.4|LSY|-1> = 1/s2*( -a ) = -a/s2 ) (< 1.4,0|LSX+LSY| 1 1> = 1/s2*( a-a ) = 0 ) (< 1.4,0|LSX+LSY|-1 1> = 1/s2*( -a-a ) = -a*s2) (< 1.4,0|LSX+LSY| 1 -1> = 1/s2*( a+a ) = a*s2 ) (< 1.4,0|LSX+LSY|-1 -1> = 1/s2*( -a+a ) = 0 ) (< 1.4,-1|LSX+LSY| 1 0> = 1/s2*( a-a ) = 0 ) (< 1.4,-1|LSX+LSY|-1 0> = 1/s2*( -a-a ) = -a*s2) (< 1.4, 1|LSX+LSY| 1 0> = 1/s2*( a+a ) = a*s2) (< 1.4, 1|LSX+LSY|-1 0> = 1/s2*( -a+a ) = 0 ) (-i|1.4> -> i <1.4|, the complex number becomes real) (2017) abinitio spin-orbit-x 4 6 name "" spin 1.0 1.0 lambda 0 1 sigma 0.0 1.0 units cm-1 factor i (0, 1 or i) 0 -i type grid fit_factor 1e-2 values ( SO-T4-T6) 0.71 -11.14491405 0.77 -11.76442253 0.9 -9.325042956 0.91 -8.986714823 0.98 -8.86074632 1.02 -8.617870899 1.025 -8.621761309 1.076 -8.206127896 1.089 -8.185063403 1.099 -8.131257982 1.107 -8.089227103 1.117 -8.039553571 1.122 -8.002757139 1.131 -7.968452701 1.137 -7.932925302 1.139 -7.924079111 1.141 -7.912037188 1.146 -7.881838615 1.147 -7.873096638 1.148 -7.869702558 1.155 -7.82690727 1.165 -7.832041968 1.19 -7.658921565 1.195 -7.652447252 1.2 -7.638513702 1.205 -7.608861335 1.21 -7.578756112 1.235 -7.424269514 1.28 -7.123529024 1.285 -7.087920076 1.29 -7.051773323 1.295 -7.015439152 1.31 -6.901209273 1.32 -6.821844149 1.34 -6.653424204 1.345 -6.609046619 1.35 -6.563352892 1.355 -6.516917052 1.385 -6.213096313 1.43 -5.65359675 1.51 -4.208379807 1.53 -3.74047314 1.57 -2.693168104 1.59 -2.131557481 1.62 -1.273575613 1.64 -0.710331237 1.78 2.542181816 1.89 4.300616341 1.9 4.437370488 1.95 5.071523693 2.12 6.484441497 2.18 6.659612915 2.2 6.68990055 2.29 6.632045024 2.3 6.61612668 2.33 6.559300759 2.37 6.467548154 2.39 6.41702793 2.4 6.390944702 2.46 6.227624307 2.48 6.172090268 2.54 6.006589833 2.56 5.952608511 2.58 5.899488712 2.6 5.847288177 2.66 5.69739126 2.86 5.285760368 2.9 5.221497985 2.95 5.149836004 3.1 4.987057012 3.3 4.862449844 3.9 4.749737019 4.5 4.760538557 4.6 4.74654398 end ( !MRCI trans <1.4,0|LSX|1.6, 1> 0.000033288950i au = 7.306079921762i cm-1 = i*a) ( !MRCI trans <1.4,0|LSY|1.7, 1> 0.000033288959 au = 7.306082068237 cm-1 = a) ( !MRCI trans <1.4,0|LSX|1.6,-1> 0.000033288950i au = 7.306079921762i cm-1 =-i*a) ( !MRCI trans <1.4,0|LSY|1.7,-1> 0.000033288959 au = 7.306082068237 cm-1 = a) (| 1> = 1/s2 (|1.7>-i*|1.6>)) (|-1> = 1/s2 (|1.7>+i*|1.6>)) (< 1.4|LSX| 1> = 1/s2*( -i*i*a ) = 1/s2*a ) (< 1.4|LSX|-1> = 1/s2*( i*i*a ) = -1/s2*a ) (< 1.4|LSY| 1> = 1/s2*( a ) = a/s2 ) (< 1.4|LSY|-1> = 1/s2*( a ) = a/s2 ) (< 1.4|LSX+LSY| 1 1> = 1/s2*( a+a ) = s2*a ) (< 1.4|LSX+LSY|-1 1> = 1/s2*( -a+a ) = 0 ) (< 1.4|LSX+LSY| 1 -1> = 1/s2*( -a+a ) = 0 ) (< 1.4|LSX+LSY|-1 -1> = 1/s2*( a+a ) = s2*a ) (2017) abinitio spin-orbit-x 7 6 name "" spin 0.0 1.0 lambda 2 1 sigma 0.0 1.0 factor i (0, 1 or i) 2i -i type grid fit_factor 1e-2 values (S1-T6) 0.8200 9.1747870698 0.9000 9.1089335966 0.9100 9.1617116289 0.9200 9.0972332109 0.9300 9.0329928664 0.9400 8.9688148635 1.0400 8.3008515761 1.0620 8.2859815046 1.1150 8.1792099637 1.1160 8.1585690288 1.1300 7.6708738260 1.1310 7.6710175988 1.1340 7.8184995957 1.1350 7.8309054167 1.1360 7.6652313785 1.1370 7.8171422492 1.1400 7.7975950010 1.1420 7.7851130478 1.1440 7.7729482254 1.1480 7.6322385268 1.1500 7.7380866472 1.1600 7.6891336312 1.1800 7.4871815793 1.1900 7.5165275088 1.1950 7.5528257009 1.2000 7.4384448169 1.2050 7.4207603741 1.2100 7.4037798633 1.2200 7.4388299929 1.2300 7.4066812548 1.2350 7.3904732146 1.2400 7.3430293303 1.2500 7.3427049503 1.2800 7.2647426709 1.3200 7.1847262505 1.3300 7.1699137400 1.3400 7.1577863459 1.3450 7.1523032757 1.3500 7.1473923026 1.3600 7.1394299177 1.3700 7.1340210102 1.3900 7.1309235398 1.4000 7.1335173295 1.4200 7.1474525195 1.4400 7.1729577003 1.4500 7.1903988194 1.4600 7.2110355180 1.4700 7.2347790267 1.4800 7.2687080510 1.5100 7.3618483736 1.5400 7.4660377963 1.5500 7.5032178053 1.5600 7.5402205374 1.5700 7.5770396984 1.5800 7.6125984805 1.6000 7.6761544892 1.6100 7.7055345448 1.6400 7.7779516093 1.6500 7.7990844291 1.6800 7.8377843973 1.7000 7.8498058351 1.7100 7.8542438227 1.8000 7.8416953695 1.8200 7.8301057503 1.8300 7.8237831626 1.8800 7.7873617664 1.8900 7.7790369085 1.9200 7.7515800400 1.9300 7.7414989203 2.0000 7.6537333314 2.0100 7.6386296844 2.0200 7.6229636257 2.0400 7.5880577933 2.0500 7.5705678360 2.0600 7.5519224659 2.1000 7.4909759338 2.1200 7.4466197544 2.1300 7.4303088312 2.1600 7.3601550655 2.1800 7.3188036698 2.1900 7.3043503206 2.2400 7.2157943361 2.2600 7.1873181493 2.2700 7.1743773751 2.3400 7.1032976662 2.3600 7.1030954634 2.3700 7.0999129128 2.4400 7.0994585504 2.4600 7.1052475110 2.6800 7.2520092933 2.7200 7.2791037251 2.7600 7.3094408000 2.8000 7.3423926713 2.8400 7.3655470207 2.8600 7.3785084177 3.6500 7.6185758511 3.7500 7.6262144490 3.8000 7.6210982407 3.8500 7.6176585069 3.9000 7.6066113579 3.9500 7.6439798747 4.0000 7.6131256865 4.1000 7.5788659177 end abinitio spin-orbit-x 1 6 name "" spin 0.0 1.0 lambda 0 1 sigma 0.0 1.0 units cm-1 factor i (0, 1 or i) 0 -i type grid fit_factor 1e-2 values (S1-T6) 0.8200 6.4553669879 0.9000 5.9374967341 0.9100 5.8074728966 0.9200 5.7202558009 0.9300 5.6313382848 0.9400 5.5420404666 1.0400 4.6309652927 1.0620 4.4642098027 1.1150 3.9659618201 1.1160 3.9592274884 1.1300 3.8813773029 1.1310 3.8750105896 1.1340 3.9124894687 1.1350 3.8371739883 1.1360 3.8435069791 1.1370 3.8247416045 1.1400 3.8062988697 1.1420 3.7941244258 1.1440 3.7820354345 1.1480 3.7704910321 1.1500 3.7464793410 1.1600 3.7342735188 1.1800 3.5245722834 1.1900 3.4758650705 1.1950 3.5297228781 1.2000 3.5042329266 1.2050 3.4779927193 1.2100 3.4525383311 1.2200 3.4104610832 1.2300 3.3658943972 1.2350 3.3448197185 1.2400 3.3247831473 1.2500 3.2866934192 1.2800 3.1941314551 1.3200 3.1261535324 1.3300 3.1201680523 1.3400 3.1190198956 1.3450 3.1203476256 1.3500 3.1229872750 1.3600 3.1323533612 1.3700 3.1474413603 1.3900 3.1962256350 1.4000 3.2307278537 1.4200 3.3222513189 1.4400 3.4458483159 1.4500 3.5224030170 1.4600 3.6105029439 1.4700 3.7087878195 1.4800 3.8157252402 1.5100 4.2149400156 1.5400 4.7285385479 1.5500 4.9110793186 1.5600 5.0983483674 1.5700 5.2882880257 1.5800 5.4736964240 1.6000 5.8336539501 1.6100 5.9938928401 1.6400 6.3812511114 1.6500 6.4799117706 1.6800 6.6727797850 1.7000 6.7370590264 1.7100 6.7568297368 1.8000 6.7283308345 1.8200 6.7012546875 1.8300 6.6874667416 1.8800 6.6237475729 1.8900 6.6129680309 1.9200 6.5857145925 1.9300 6.5786910947 2.0000 6.5575918771 2.0100 6.5616363590 2.0200 6.5642047668 2.0400 6.5743668979 2.0500 6.5806683005 2.0600 6.5875724884 2.1000 6.6307023311 2.1200 6.6621026317 2.1300 6.6850457698 2.1600 6.7435890636 2.1800 6.7927133861 2.1900 6.8240413536 2.2400 6.9771566012 2.2600 7.0471862937 2.2700 7.0835840251 2.3400 7.3557722526 2.3600 7.4514117767 2.3700 7.4957784282 2.4400 7.8177259856 2.4600 7.9119630358 2.6800 8.9219423636 2.7200 9.0847939940 2.7600 9.2461389345 2.8000 9.4055990005 2.8400 9.5477249818 2.8600 9.6186289107 3.6500 7.6185758511 3.7500 7.6262144490 3.8000 7.6210982407 3.8500 7.6176585069 3.9000 7.6066113579 3.9500 7.6439798747 4.0000 7.6131256865 4.1000 7.5788659177 end abinitio spin-orbit-x 3 5 name "" spin 0.0 1.0 lambda 1 0 sigma 0.0 1.0 units cm-1 type grid factor -i (0, 1 or i) -i 0 fit_factor 1e-2 values (SO-S2-T5) 0.7000 -8.8318111489 0.7100 -9.4389190413 0.7200 -8.5672496484 0.7300 -9.2256198752 0.7400 -8.3275369100 0.7500 -9.0195051344 0.7600 -8.8617449222 0.7700 -7.6737858793 0.7800 -8.4967227589 0.7900 -7.5620764452 0.8000 -7.9579025355 0.8100 -7.4330018451 0.8200 -7.3599776137 0.8300 -7.5368083564 0.8400 -7.2056851831 0.8500 -7.3416818746 0.8600 -7.2500214329 0.8700 -6.9840904628 0.8900 -6.7831552461 0.9000 -6.7004123511 0.9100 -6.7947964196 0.9200 -6.7013556708 0.9300 -6.5942996601 0.9400 -6.4983952502 0.9500 -6.2814336068 0.9600 -6.1953536296 0.9700 -6.1085199731 0.9800 -6.1227210595 1.0150 -5.7089444540 1.0200 -5.6634522454 1.0250 -5.7058697367 1.0300 -5.5713636488 1.0350 -5.5243406598 1.0400 -5.4753267559 1.0620 -5.4072477175 1.0800 -5.2340283490 1.0830 -5.0653221378 1.0840 -5.0561586499 1.0860 -5.0377861622 1.0870 -5.0286012699 1.0900 -5.0010479335 1.0910 -4.9918660401 1.0920 -4.9826811421 1.0930 -4.9735121656 1.0940 -5.0971047524 1.0950 -5.0872385386 1.1000 -4.9093747318 1.1020 -4.8911345057 1.1050 -4.8638673218 1.1090 -4.9473952241 1.1110 -4.9270964413 1.1120 -4.8010697949 1.1150 -4.7748837906 1.1170 -4.8653228452 1.1180 -4.7493614689 1.1190 -4.7409385320 1.1200 -4.7326591742 1.1210 -4.7242282310 1.1220 -4.8125871092 1.1230 -4.7081275448 1.1240 -4.7047662731 1.1250 -4.6972916157 1.1260 -4.7190455233 1.1270 -4.7629204258 1.1280 -4.7008454716 1.1290 -4.6914488184 1.1300 -4.7324214830 1.1310 -4.7222216554 1.1320 -4.6634025602 1.1330 -4.7019384448 1.1340 -4.8430833959 1.1350 -4.6349598221 1.1360 -4.6715348463 1.1370 -4.6157950392 1.1380 -4.6062062354 1.1390 -4.5965480182 1.1400 -4.5868784345 1.1410 -4.6208472372 1.1420 -4.5675006842 1.1430 -4.6005679131 1.1440 -4.5480620669 1.1450 -4.5802293501 1.1460 -4.5700754603 1.1470 -4.5187540874 1.1480 -4.5497051032 1.1490 -4.5395695701 1.1500 -4.4894866766 1.1550 -4.4404740361 1.1600 -4.5455460356 1.1650 -4.3761571607 1.1700 -4.4534560753 1.1750 -4.3754944223 1.1800 -4.2232466685 1.1850 -4.2868106427 1.1900 -4.0947567275 1.1950 -4.1780694919 1.2000 -4.1417664823 1.2050 -4.0830985572 1.2100 -4.0240344253 1.2150 -3.9641699889 1.2200 -3.9046428622 1.2250 -3.8445487476 1.2300 -3.7842472422 1.2350 -3.7235583164 1.2400 -3.6648728451 1.2450 -3.6012358395 1.2500 -3.5393380792 1.2550 -3.4766784840 1.2600 -3.4139853205 1.2650 -3.3509908417 1.2700 -3.2871035598 1.2750 -3.2230174980 1.2800 -3.1583431017 1.2850 -3.0931798666 1.2900 -3.0274688378 1.2950 -2.9611987659 1.3000 -2.8943408335 1.3050 -2.8268754326 1.3100 -2.7587698985 1.3150 -2.6900069548 1.3200 -2.6205658325 1.3250 -2.5504107405 1.3300 -2.4795174000 1.3350 -2.4078627252 1.3400 -2.3354175715 1.3450 -2.2621501713 1.3500 -2.1880404124 1.3550 -2.1130537942 1.3600 -2.0371627975 1.3650 -1.9603395665 1.3700 -1.8825543925 1.3750 -1.8037801106 1.3800 -1.7239844199 1.3850 -1.6431427289 1.3900 -1.5612260962 1.3950 -1.4782052088 1.4000 -1.3940527305 1.4100 -1.2222370143 1.4200 -1.0455790307 1.4300 -0.8638608547 1.4400 -0.6768692487 1.4500 -0.4844106849 1.4600 -0.2862692706 1.4700 -0.0822441560 1.4800 0.1401073357 1.5100 0.8090446889 1.5500 1.7423491478 1.5700 2.1612713029 1.5800 2.3620942852 1.6000 2.7539292775 1.6100 2.9462255627 1.6200 3.1356383376 1.6300 3.3218363994 1.6400 3.5043920725 1.6500 3.6828231008 1.6600 3.8567612729 1.6700 4.0250521667 1.6800 4.1870168625 1.6900 4.3413167048 1.7000 4.4863350031 1.7100 4.6197697043 1.7200 4.7385063255 1.7300 4.8383372065 1.7400 4.9138711091 1.7500 4.9586399363 1.7600 4.9658900579 1.7700 4.9301923116 1.7800 4.8498301363 1.7900 4.7287357357 1.8400 5.0175312759 1.8500 5.2565645997 1.8600 5.4688331847 1.8700 5.6586860134 1.8800 5.8299177864 1.9000 6.1284726870 1.9100 6.2603489676 1.9200 6.3829262731 1.9300 6.4975237681 1.9400 6.6051827663 1.9500 6.7067482255 1.9600 6.8029019263 1.9700 6.8942285580 1.9800 6.9811436762 1.9900 7.0641660711 2.0000 7.1435566933 2.0100 7.2196633139 2.0200 7.2927624866 2.0400 7.4227336918 2.0500 7.4876537198 2.0600 7.5500413833 2.0700 7.6100411407 2.0800 7.6677377492 2.1100 7.8276836968 2.1200 7.8767821874 2.1300 7.9238258211 2.1400 7.9687692105 2.1500 8.0117379015 2.1600 8.0527197048 2.1700 8.0916364788 2.1800 8.1285211088 2.1900 8.1633882365 2.2000 8.1961497276 2.2100 8.2268527752 2.2200 8.2559169730 2.2300 8.2742502098 2.2400 8.2986160600 2.2500 8.3208646632 2.2600 8.3409717232 2.2700 8.3589047817 2.2800 8.3746374105 2.2900 8.3881737331 2.3000 8.3994856685 2.3100 8.4085555121 2.3200 8.4153687569 2.3300 8.4199231130 2.3400 8.4221997813 2.3500 8.4221956394 2.3600 8.4198971114 2.3700 8.4153119521 2.3900 8.3992419170 2.4000 8.3877694568 2.4200 8.3579834223 2.4400 8.3191466801 2.4600 8.2713965014 2.4800 8.2149254443 2.5000 8.1499918354 2.5200 8.0769170680 2.5400 7.9960940455 2.5600 7.9079862063 2.5800 7.8131348535 2.6000 7.7121566999 2.6200 7.6057298457 2.6400 7.4946037013 2.6600 7.3795751355 2.6800 7.2614867257 2.7000 7.1412183385 2.7200 7.0196290845 2.7400 6.8976133365 2.7800 6.6556110380 2.8000 6.5371931279 2.8200 6.4214426499 2.8400 6.3089691033 2.8600 6.2003042718 2.8800 6.0959323683 2.9000 5.9961542152 3.0000 5.5738415242 3.0500 5.4116072298 3.1000 5.2800533898 3.1500 5.1762034057 3.2000 5.0961985150 3.2500 5.0362300652 3.3000 4.9931057053 3.3500 4.9629577402 3.4000 4.9433003369 3.4500 4.9313840227 3.5000 4.9254275715 3.5500 4.9232874281 3.6000 4.9243271787 3.6500 4.9272623798 3.7000 4.9300883218 3.7500 4.9327502585 3.8000 4.9346750899 3.8500 4.9355238856 3.9000 4.9349499854 3.9500 4.9344639452 4.0000 4.9308811308 4.1000 4.9189644631 4.2000 4.4585506967 4.3000 4.3022069834 4.4000 4.1477867917 4.5000 3.9779506143 4.6000 3.2702683156 4.7000 2.9247815658 4.9000 2.2380910565 5.0000 1.8942984394 5.1000 1.5569375005 5.2000 1.1814265643 end (2017) abinitio spin-orbit-x 8 6 name "" lambda 0 1 spin 0.0 1.0 sigma 0 1 type grid factor i (1 or i) 0 -i fit_factor 1e-2 values 0.8200 -6.8088357367 0.9000 -4.8901974944 0.9100 -4.7699978994 0.9200 -4.4777588300 0.9300 -4.1634907349 0.9400 -3.8293633633 1.0400 0.2827511529 1.0620 0.7822893447 1.1340 2.3569017345 1.1350 2.6202896107 1.1360 3.1465155462 1.1370 2.6791664450 1.1400 2.7617698245 1.1420 2.8136375044 1.1440 2.8633232004 1.1480 3.3035704689 1.1500 3.0022139775 1.1600 2.9320663914 1.1800 3.6886463789 1.1900 3.6609056984 1.1950 3.4919709875 1.2000 3.6978122582 1.2050 3.7537890249 1.2100 3.8076823263 1.2200 3.8716172716 1.2300 3.9731408115 1.2350 4.0214463983 1.2400 4.0822934966 1.2500 4.1571558469 1.2800 4.3842386305 1.3200 4.6249535261 1.3300 4.6758039553 1.3400 4.7233741409 1.3450 4.7459173735 1.3500 4.7676729366 1.3600 4.8087877579 1.3700 4.8466964019 1.3900 4.9124229273 1.4000 4.9398192955 1.4200 4.9818978108 1.4400 5.0016034856 1.4500 5.0028073104 1.4600 4.9979184582 1.4700 4.9820408072 1.4800 4.9635709756 1.5100 4.8087879809 1.5400 4.4839937876 1.5500 4.3367441747 1.5600 4.1665559719 1.5700 3.9731667137 1.5800 3.7578609981 1.6000 3.2634037018 1.6100 2.9969281773 1.6400 2.1575030076 1.6500 1.8770052216 1.6800 1.0748444670 1.7000 0.5844067701 1.7100 0.3529719706 1.8000 -1.4152984841 1.8200 -1.7603789799 1.8300 -1.9297077024 1.8800 -2.7578966271 1.8900 -2.9214915391 1.9200 -3.4105057304 1.9300 -3.5730651182 2.0000 -4.6190335943 2.0100 -4.8527487140 2.0200 -4.9390648841 2.0400 -5.2563882331 2.0500 -5.4080154859 2.0600 -5.5566599215 2.1000 -6.1307615499 2.1200 -6.3896488646 2.1300 -6.5191534892 2.1600 -6.8636320016 2.1800 -7.0768190147 2.1900 -7.1828671878 2.2400 -7.6311033913 2.2600 -7.7831370957 2.2700 -7.8538348391 2.3400 -8.2487220363 2.3600 -8.3480674460 2.3700 -8.3887487954 2.4400 -8.6064359507 2.4600 -8.6492397008 2.6800 -8.7152233213 2.7200 -8.6658475221 2.7600 -8.6107319219 2.8000 -8.5513628103 2.8400 -8.4750555279 2.8600 -8.4370271183 3.6500 -6.8604345777 3.7500 -6.7793264482 3.8000 -6.7401411433 3.8500 -6.7028353045 3.9000 -6.6664928735 3.9500 -6.6323963046 4.0000 -6.6015938506 4.1000 -6.5500941239 4.7 -6.0243373557 end abinitio spin-orbit-x 2 5 name "" spin 1.0 1.0 lambda 1 0 sigma 0.0 1.0 units cm-1 factor -i (0, 1 or i) -i 0 type grid fit_factor 1e-2 values (SO-T2-T5) 0.7000 -9.1863100233 0.7100 -9.0677373292 0.7300 -8.9071047100 0.7600 -8.1539553136 0.8100 -8.4831447334 0.8200 -8.1628159871 0.8300 -8.2694954071 0.8400 -8.1055929406 0.8500 -8.2087322032 0.8600 -8.1713945655 0.8700 -7.9797879189 0.8900 -8.0838660965 0.9100 -8.0780022071 0.9200 -8.0283892409 0.9300 -7.9973582602 0.9500 -7.8399650083 0.9600 -7.7837762278 0.9700 -7.7282542056 1.0000 -7.5662542897 1.0050 -7.5705075421 1.0150 -7.4881038618 1.0830 -7.1635773573 1.0840 -7.1593661043 1.0870 -7.1468110366 1.0910 -7.1302872337 1.0920 -7.1261941666 1.0930 -7.1221196722 1.1000 -7.0940300386 1.1110 -7.0893384381 1.1120 -7.0478660693 1.1150 -7.0367802283 1.1160 -7.0331304907 1.1170 -7.0638593105 1.1190 -7.0222761833 1.1210 -7.0150241651 1.1240 -6.9804370333 1.1260 -6.9594801604 1.1270 -6.9697868301 1.1300 -6.9584721990 1.1310 -6.9547612691 1.1340 -6.8983002568 1.1350 -6.9288966636 1.1360 -6.9365532210 1.1370 -6.9223241970 1.1410 -6.9189566425 1.1420 -6.9063779351 1.1440 -6.9001831726 1.1450 -6.9053204360 1.1460 -6.9019971473 1.1470 -6.8911853144 1.1490 -6.8921811833 1.1600 -6.8207866955 1.1650 -6.8493223502 1.1700 -6.8022012301 1.1750 -6.7825703867 1.1800 -6.8209037013 1.1900 -6.7994675720 1.1950 -6.7309711271 1.2000 -6.7187737919 1.2050 -6.7046498565 1.2100 -6.6911407847 1.2150 -6.6858180804 1.2300 -6.6513666263 1.2450 -6.6236823113 1.2500 -6.6158604602 1.2550 -6.6086416999 1.2600 -6.6022468664 1.2650 -6.5965951970 1.2750 -6.5871690515 1.2800 -6.5835082354 1.2850 -6.5805528806 1.2900 -6.5782896945 1.3100 -6.5762886156 1.3150 -6.5775775113 1.3250 -6.5823535498 1.3300 -6.5858542136 1.3350 -6.5901096224 1.3400 -6.5951267274 1.3650 -6.6319492977 1.3700 -6.6417203627 1.3850 -6.6759855208 1.3950 -6.7030035714 1.4000 -6.7168216414 1.4100 -6.7499510142 1.4200 -6.7854947067 1.4300 -6.8244494049 1.4500 -6.9101569771 1.4800 -7.0820029246 1.5100 -7.2677166306 1.5400 -7.4698892037 1.5500 -7.5286036197 1.5600 -7.5806188327 1.5700 -7.6275315346 1.5800 -7.6705484946 1.6000 -7.7496354689 1.6300 -7.8465539395 1.6400 -7.8781767609 1.6700 -7.9171904230 1.6800 -7.9179989722 1.7000 -7.8860091170 1.7100 -7.8467075641 1.8200 -4.9591506637 1.8500 -3.9143100222 1.9000 -2.7649318918 1.9100 -2.5990634140 1.9200 -2.4481796395 1.9400 -2.1836486689 1.9500 -2.0669136029 1.9600 -1.9593416299 1.9700 -1.8601558056 1.9800 -1.7691379974 2.0300 -1.4445553683 2.0600 -1.2775658664 2.0900 -1.0984946391 2.1200 -0.9275947581 2.1600 -0.7148040418 2.1800 -0.6121902826 2.1900 -0.5625347772 2.2000 -0.5136136317 2.2300 -0.3614065889 2.2400 -0.3151996741 2.2500 -0.2697496730 2.2600 -0.2250607088 2.2700 -0.1811505989 2.2800 -0.1385270315 2.3000 -0.0544202583 2.3500 0.1376424996 2.3600 0.1727471480 2.3700 0.2067206683 2.3800 0.2393218153 2.3900 0.2705895960 2.4000 0.3004577077 2.4200 0.3559318615 2.4600 0.4482434192 2.5200 0.5370464897 2.5400 0.5531808403 2.6200 0.5558884888 2.6400 0.5433368903 2.6600 0.5267519217 2.7000 0.4832069680 2.7200 0.4636656675 2.7600 0.4027317156 2.7800 0.3742420142 2.9000 0.2194318655 2.9500 0.1725277219 3.0000 0.1386277640 3.6000 0.2883688741 3.6500 0.3084463257 3.7000 0.3250850729 3.8000 0.3549535703 3.9000 0.3774014601 3.9500 0.3815814436 4.1000 0.3999568108 end (| 1> = 1/s2 (|1.2>+i*|1.3>)) (|-1> = 1/s2 (|1.2>-i*|1.3>)) (< 1|LX+iLY|1.5> = 1/s2*( -a-a ) = -s2*a) (<-1|LX+iLY|1.5> = 1/s2*( -a+a ) = 0 ) (< 1|LX-iLY|1.5> = 1/s2*( a-a ) = 0 ) (<-1|LX-iLY|1.5> = 1/s2*( a+a ) = s2*a ) (<1.5|LX-iLY| 1> = 1/s2*( -a-a ) = -s2*a) (<1.5|LX+iLY|-1> = 1/s2*( -a-a ) = s2*a) ( !MRCI trans <1.2|LY|1.5> 0.815372986477i = a*i) ( !MRCI trans <1.3|LX|1.5> -0.815373029187i =-a*i) (2017) abinitio Lx 5 2 name "" lambda 0 1 spin 1.0 1.0 type grid factor i (0, 1, i, sqrt(2),i*sqrt(2)) 0 -i fit_factor 1e-2 values (LXPT523) 0.70000 1.13479650 0.71000 1.12077410 0.73000 1.09240940 0.76000 1.04954020 0.81000 0.97952432 0.82000 0.96605674 0.83000 0.95285023 0.84000 0.93993879 0.85000 0.92735525 0.86000 0.91513095 0.87000 0.90329544 0.89000 0.88089842 0.91000 0.86035400 0.92000 0.85082325 0.93000 0.84180516 0.95000 0.82533996 0.96000 0.81789946 0.97000 0.81098454 1.00000 0.79329842 1.00500 0.79077633 1.01500 0.78607252 1.08300 0.76364259 1.08400 0.76339893 1.08700 0.76267587 1.09100 0.76172824 1.09200 0.76149390 1.09300 0.76126048 1.10000 0.75964747 1.11100 0.75715078 1.11200 0.75692390 1.11500 0.75624159 1.11600 0.75601339 1.11700 0.75578471 1.11900 0.75532568 1.12100 0.75486402 1.12400 0.75416552 1.12600 0.75369515 1.12700 0.75345837 1.13000 0.75274092 1.13100 0.75249920 1.13400 0.75176547 1.13500 0.75151784 1.13600 0.75126857 1.13700 0.75101761 1.14100 0.74999563 1.14200 0.74973529 1.14400 0.74920837 1.14500 0.74894167 1.14600 0.74867273 1.14700 0.74840148 1.14900 0.74785183 1.16000 0.74463799 1.16500 0.74305595 1.17000 0.74138769 1.17500 0.73962587 1.18000 0.73776322 1.19000 0.73370701 1.19500 0.73149960 1.20000 0.72916369 1.20500 0.72669275 1.21000 0.72408049 1.21500 0.72132080 1.23000 0.71209949 1.24500 0.70135441 1.25000 0.69741209 1.25500 0.69328257 1.26000 0.68896219 1.26500 0.68444760 1.27500 0.67482405 1.28000 0.66971007 1.28500 0.66439185 1.29000 0.65886775 1.31000 0.63469233 1.31500 0.62812681 1.32500 0.61437221 1.33000 0.60718526 1.33500 0.59979389 1.34000 0.59220008 1.36500 0.55128717 1.37000 0.54253909 1.38500 0.51523809 1.39500 0.49620629 1.40000 0.48645735 1.41000 0.46652311 1.42000 0.44604944 1.43000 0.42509013 1.45000 0.38194448 1.48000 0.31507904 1.51000 0.24718372 1.54000 0.18002258 1.55000 0.15809606 1.56000 0.13650116 1.57000 0.11529566 1.58000 0.09453491 1.60000 0.05455555 1.63000 -0.00085759 1.64000 -0.01794968 1.67000 -0.06462344 1.70000 -0.10388144 1.71000 -0.11523867 1.82000 -0.18222885 1.90000 -0.17044524 1.91000 -0.16605531 1.92000 -0.16111250 1.94000 -0.14968948 1.95000 -0.14327052 1.96000 -0.13642096 1.97000 -0.12917155 1.98000 -0.12155294 2.03000 -0.07897466 2.06000 -0.05088250 2.09000 -0.02177787 2.12000 0.00767628 2.16000 0.04647707 2.18000 0.06533339 2.19000 0.07456723 2.20000 0.08365182 2.23000 0.10987846 2.24000 0.11823898 2.25000 0.12639122 2.26000 0.13432601 2.27000 0.14203504 2.28000 0.14951079 2.30000 0.16373641 2.35000 0.19484045 2.36000 0.20027049 2.37000 0.20543267 2.38000 0.21032635 2.39000 0.21495140 2.40000 0.21930823 2.42000 0.22722123 2.46000 0.23989676 2.52000 0.25139852 2.54000 0.25335892 2.62000 0.25290330 2.64000 0.25093583 2.66000 0.24831794 2.70000 0.24131332 2.72000 0.23701638 2.76000 0.22705095 2.78000 0.22146591 2.90000 0.18191203 2.95000 0.16348361 3.00000 0.14454356 3.60000 -0.04809424 3.65000 -0.05910141 3.66842 -0.06296319 3.68684 -0.06672354 3.70526 -0.07038430 3.72368 -0.07394735 3.74211 -0.07741461 3.76053 -0.08078802 3.77895 -0.08406954 3.79737 -0.08726115 3.81579 -0.09036483 3.83421 -0.09338256 3.85263 -0.09631634 3.87105 -0.09916814 3.88947 -0.10193991 3.90789 -0.10463363 3.92632 -0.10725122 3.94474 -0.10979460 3.96316 -0.11226565 3.98158 -0.11466626 4.00000 -0.11699826 4.01842 -0.11926346 end (!MRCI trans <1.6|LZ|1.7> -0.999922072654i = -i) (!MRCI trans <1.2|LZ|1.3> -0.999841282729i = -i) (< 1|LZ| 1> = 1/2*( <1.7|LZ|1.6>*(-i) +i*<1.6|LZ|1.7>) = 1/2*( 1 +1) = 1) (<-1|LZ|-1> = 1/2*( <1.7|LZ|1.6>*i-i*<1.6|LZ|1.7>) = 1/2*( -1 -1) = -1) (|-1> = 1/s2 (|1.7>+i*|1.6>)) (| 1> = 1/s2 (|1.7>-i*|1.6>)) (< 1.4|LX+iLY| 1> = 1/s2*( a+a ) = s2*a ) (< 1.4|LX+iLY|-1> = 1/s2*( -a+a ) = 0 ) (< 1.4|LX-iLY| 1> = 1/s2*( a-a ) = 0 ) (< 1.4|LX-iLY|-1> = 1/s2*( -a-a ) =-s2*a ) ( !MRCI trans <1.4|LX|1.6> -0.850783703738i = -i*a) ( !MRCI trans <1.4|LY|1.7> -0.850783694235i = -i*a) (-i|1.4> or <1.4| i ) (2017) abinitio Lx 4 6 name "" lambda 0 1 spin 1.0 1.0 type grid factor i 0 -i fit_factor 1e-2 values (LXPT467) 0.70000 -0.89734871 0.72000 -0.89689021 0.73000 -0.89662511 0.74000 -0.89633335 0.75000 -0.89601266 0.76000 -0.89566060 0.77000 -0.89527459 0.78000 -0.89485187 0.79000 -0.89438947 0.80000 -0.89388426 0.81000 -0.89333288 0.82000 -0.89273176 0.83000 -0.89207712 0.84000 -0.89136493 0.87000 -0.88883892 0.88000 -0.88785106 0.89000 -0.88678154 0.93000 -0.88156770 0.94000 -0.87999756 0.95000 -0.87830637 0.96000 -0.87648626 0.97000 -0.87452895 0.98000 -0.87242575 0.99000 -0.87016750 1.00000 -0.86774460 1.00500 -0.86646827 1.01000 -0.86514697 1.01500 -0.86377935 1.02000 -0.86236406 1.02500 -0.86089968 1.03500 -0.85781795 1.08700 -0.83805597 1.09500 -0.83438375 1.11600 -0.82382104 1.11700 -0.82328295 1.11800 -0.82274155 1.11900 -0.82219681 1.12000 -0.82164873 1.12100 -0.82109728 1.12200 -0.82054244 1.12300 -0.81998421 1.12400 -0.81942255 1.12500 -0.81885747 1.12600 -0.81828893 1.12700 -0.81771692 1.12800 -0.81714143 1.12900 -0.81656243 1.13000 -0.81597992 1.13100 -0.81539386 1.13200 -0.81480425 1.13300 -0.81421107 1.13400 -0.81361430 1.13500 -0.81301392 1.13600 -0.81240992 1.13700 -0.81180227 1.13800 -0.81119096 1.13900 -0.81057598 1.14000 -0.80995729 1.14100 -0.80933490 1.14200 -0.80870877 1.14400 -0.80744525 1.14500 -0.80680781 1.14600 -0.80616658 1.14700 -0.80552152 1.14800 -0.80487262 1.15000 -0.80356322 1.15500 -0.80022124 1.16000 -0.79677954 1.16500 -0.79323579 1.17500 -0.78583259 1.18000 -0.78196830 1.18500 -0.77799231 1.19000 -0.77390212 1.19500 -0.76969524 1.20500 -0.76092133 1.21000 -0.75634922 1.21500 -0.75165027 1.22000 -0.74682190 1.22500 -0.74186153 1.23000 -0.73676659 1.23500 -0.73153449 1.24000 -0.72616266 1.24500 -0.72064853 1.25500 -0.70918311 1.26000 -0.70322675 1.26500 -0.69711796 1.27000 -0.69085425 1.27500 -0.68443319 1.28000 -0.67785238 1.28500 -0.67110947 1.29000 -0.66420215 1.30000 -0.64988540 1.30500 -0.64247168 1.31000 -0.63488501 1.31500 -0.62712344 1.32000 -0.61918513 1.32500 -0.61106833 1.33000 -0.60277142 1.33500 -0.59429287 1.34000 -0.58563131 1.34500 -0.57678548 1.35000 -0.56775429 1.35500 -0.55853679 1.36000 -0.54913220 1.36500 -0.53953992 1.37000 -0.52975953 1.37500 -0.51979081 1.38000 -0.50963373 1.38500 -0.49928850 1.39000 -0.48875555 1.39500 -0.47803554 1.40000 -0.46712937 1.41000 -0.44476350 1.42000 -0.42167055 1.43000 -0.39786771 1.44000 -0.37337703 1.45000 -0.34822574 1.46000 -0.32244646 1.47000 -0.29607742 1.51000 -0.18567223 1.52000 -0.15713255 1.53000 -0.12835552 1.57000 -0.01252450 1.58000 0.01616073 1.59000 0.04454230 1.60000 0.07251798 1.61000 0.09998392 1.62000 0.12683545 1.63000 0.15296795 1.64000 0.17827776 1.65000 0.20266308 1.66000 0.22602488 1.67000 0.24826781 1.68000 0.26930110 1.69000 0.28903938 1.70000 0.30740348 1.71000 0.32432114 1.73000 0.35356647 1.74000 0.36578954 1.75000 0.37635780 1.77000 0.39241958 1.78000 0.39788128 1.79000 0.40162445 1.80000 0.40365621 1.81000 0.40399249 1.82000 0.40265765 1.83000 0.39968407 1.84000 0.39511159 1.85000 0.38898698 1.86000 0.38136328 1.87000 0.37229915 1.88000 0.36185819 1.89000 0.35010823 1.90000 0.33712064 1.91000 0.32296962 1.92000 0.30773152 1.93000 0.29148416 1.94000 0.27430625 1.95000 0.25627674 1.96000 0.23747429 1.97000 0.21797678 1.99000 0.17720129 2.00000 0.15607110 2.01000 0.13454075 2.02000 0.11267812 2.03000 0.09054822 2.04000 0.06821304 2.05000 0.04573138 2.06000 0.02315877 2.07000 0.00054740 2.08000 -0.02205387 2.09000 -0.04459960 2.10000 -0.06704764 2.11000 -0.08935914 2.12000 -0.11149849 2.13000 -0.13343316 2.14000 -0.15513369 2.15000 -0.17657352 2.17000 -0.21857859 2.18000 -0.23910413 2.19000 -0.25928926 2.20000 -0.27912004 2.21000 -0.29858459 2.22000 -0.31767304 2.23000 -0.33637733 2.24000 -0.35469110 2.25000 -0.37260957 2.26000 -0.39012939 2.27000 -0.40724855 2.28000 -0.42396622 2.29000 -0.44028271 2.30000 -0.45619929 2.31000 -0.47171815 2.32000 -0.48684228 2.34000 -0.51592180 2.35000 -0.52988645 2.37000 -0.55669246 2.38000 -0.56954586 2.39000 -0.58204142 2.40000 -0.59418592 2.42000 -0.61744987 2.44000 -0.63939547 2.46000 -0.66008209 2.48000 -0.67956978 2.50000 -0.69791843 2.52000 -0.71518721 2.54000 -0.73143401 2.56000 -0.74671517 2.58000 -0.76108508 2.60000 -0.77459609 2.64000 -0.79923963 2.66000 -0.81046551 2.68000 -0.82101915 2.70000 -0.83094145 2.72000 -0.84027106 2.74000 -0.84904443 2.76000 -0.85729592 2.78000 -0.86505785 2.80000 -0.87236059 2.82000 -0.87923269 2.84000 -0.88570092 2.88000 -0.89752465 2.90000 -0.90292574 2.95000 -0.91510326 3.00000 -0.92561245 3.05000 -0.93469775 3.10000 -0.94256626 3.15000 -0.94939344 3.20000 -0.95532803 3.25000 -0.96049627 3.30000 -0.96500541 3.35000 -0.96894667 3.40000 -0.97239778 3.45000 -0.97542508 3.50000 -0.97808526 3.55000 -0.98042684 3.60000 -0.98249147 3.65000 -0.98431491 3.80000 -0.98862534 3.85000 -0.98975245 3.90000 -0.99075565 3.95000 -0.99164985 4.10000 -0.99380007 4.20000 -0.99488604 4.30000 -0.99576279 4.60000 -0.99752875 4.70000 -0.99791920 4.80000 -0.99824163 4.90000 -0.99850894 5.00000 -0.99873140 5.20000 -0.99907299 5.30000 -0.99920399 5.40000 -0.99931454 5.50000 -0.99940811 5.60000 -0.99948756 5.70000 -0.99955521 5.80000 -0.99961298 5.90000 -0.99966244 6.00000 -0.99970491 6.10000 -0.99974146 6.30000 -0.99980027 6.40000 -0.99982391 6.50000 -0.99984445 6.70000 -0.99987794 6.80000 -0.99989158 6.90000 -0.99990353 7.00000 -0.99991402 7.20000 -0.99993137 8.20000 -0.99997575 8.40000 -0.99998000 8.60000 -0.99998343 8.80000 -0.99998622 9.00000 -0.99998849 9.20000 -0.99999034 9.40000 -0.99999187 9.60000 -0.99999313 10.00000 -0.99999504 10.20000 -0.99999577 10.40000 -0.99999638 10.60000 -0.99999689 10.80000 -0.99999732 11.00000 -0.99999769 11.20000 -0.99999800 11.40000 -0.99999826 11.60000 -0.99999849 11.80000 -0.99999868 12.00000 -0.99999885 12.20000 -0.99999899 12.40000 -0.99999911 12.60000 -0.99999922 12.80000 -0.99999931 13.00000 -0.99999939 13.20000 -0.99999946 13.40000 -0.99999952 13.60000 -0.99999958 13.80000 -0.99999962 14.00000 -0.99999966 14.40000 -0.99999973 14.60000 -0.99999976 14.80000 -0.99999978 15.00000 -0.99999981 15.20000 -0.99999983 15.40000 -0.99999984 15.60000 -0.99999986 15.80000 -0.99999987 16.00000 -0.99999988 16.20000 -0.99999990 16.40000 -0.99999991 16.60000 -0.99999991 16.80000 -0.99999992 17.00000 -0.99999993 17.20000 -0.99999994 17.40000 -0.99999994 17.80000 -0.99999995 18.00000 -0.99999996 18.20000 -0.99999996 18.40000 -0.99999996 18.60000 -0.99999997 18.80000 -0.99999997 19.00000 -0.99999997 end abinitio spin-spin 55 name "SS-55" lambda 0 0 spin 1.0 1.0 type grid factor 1 values 0.70000 -0.89734871 0.72000 -0.89689021 0.73000 -0.89662511 0.74000 -0.89633335 0.75000 -0.89601266 0.76000 -0.89566060 0.77000 -0.89527459 0.78000 -0.89485187 0.79000 -0.89438947 0.80000 -0.89388426 0.81000 -0.89333288 0.82000 -0.89273176 0.83000 -0.89207712 0.84000 -0.89136493 0.87000 -0.88883892 0.88000 -0.88785106 0.89000 -0.88678154 0.93000 -0.88156770 0.94000 -0.87999756 0.95000 -0.87830637 0.96000 -0.87648626 0.97000 -0.87452895 0.98000 -0.87242575 0.99000 -0.87016750 1.00000 -0.86774460 1.00500 -0.86646827 1.01000 -0.86514697 1.01500 -0.86377935 1.02000 -0.86236406 1.02500 -0.86089968 1.03500 -0.85781795 1.08700 -0.83805597 1.09500 -0.83438375 1.11600 -0.82382104 1.11700 -0.82328295 1.11800 -0.82274155 1.11900 -0.82219681 1.12000 -0.82164873 1.12100 -0.82109728 1.12200 -0.82054244 1.12300 -0.81998421 1.12400 -0.81942255 1.12500 -0.81885747 1.12600 -0.81828893 1.12700 -0.81771692 1.12800 -0.81714143 1.12900 -0.81656243 1.13000 -0.81597992 1.13100 -0.81539386 1.13200 -0.81480425 1.13300 -0.81421107 1.13400 -0.81361430 1.13500 -0.81301392 1.13600 -0.81240992 1.13700 -0.81180227 1.13800 -0.81119096 1.13900 -0.81057598 1.14000 -0.80995729 1.14100 -0.80933490 1.14200 -0.80870877 1.14400 -0.80744525 1.14500 -0.80680781 1.14600 -0.80616658 1.14700 -0.80552152 1.14800 -0.80487262 1.15000 -0.80356322 1.15500 -0.80022124 1.16000 -0.79677954 1.16500 -0.79323579 1.17500 -0.78583259 1.18000 -0.78196830 1.18500 -0.77799231 1.19000 -0.77390212 1.19500 -0.76969524 1.20500 -0.76092133 1.21000 -0.75634922 1.21500 -0.75165027 1.22000 -0.74682190 1.22500 -0.74186153 1.23000 -0.73676659 1.23500 -0.73153449 1.24000 -0.72616266 1.24500 -0.72064853 1.25500 -0.70918311 1.26000 -0.70322675 1.26500 -0.69711796 1.27000 -0.69085425 1.27500 -0.68443319 1.28000 -0.67785238 1.28500 -0.67110947 1.29000 -0.66420215 1.30000 -0.64988540 1.30500 -0.64247168 1.31000 -0.63488501 1.31500 -0.62712344 1.32000 -0.61918513 1.32500 -0.61106833 1.33000 -0.60277142 1.33500 -0.59429287 1.34000 -0.58563131 1.34500 -0.57678548 1.35000 -0.56775429 1.35500 -0.55853679 1.36000 -0.54913220 1.36500 -0.53953992 1.37000 -0.52975953 1.37500 -0.51979081 1.38000 -0.50963373 1.38500 -0.49928850 1.39000 -0.48875555 1.39500 -0.47803554 1.40000 -0.46712937 1.41000 -0.44476350 1.42000 -0.42167055 1.43000 -0.39786771 1.44000 -0.37337703 1.45000 -0.34822574 1.46000 -0.32244646 1.47000 -0.29607742 1.51000 -0.18567223 1.52000 -0.15713255 1.53000 -0.12835552 1.57000 -0.01252450 1.58000 0.01616073 1.59000 0.04454230 1.60000 0.07251798 1.61000 0.09998392 1.62000 0.12683545 1.63000 0.15296795 1.64000 0.17827776 1.65000 0.20266308 1.66000 0.22602488 1.67000 0.24826781 1.68000 0.26930110 1.69000 0.28903938 1.70000 0.30740348 1.71000 0.32432114 1.73000 0.35356647 1.74000 0.36578954 1.75000 0.37635780 1.77000 0.39241958 1.78000 0.39788128 1.79000 0.40162445 1.80000 0.40365621 1.81000 0.40399249 1.82000 0.40265765 1.83000 0.39968407 1.84000 0.39511159 1.85000 0.38898698 1.86000 0.38136328 1.87000 0.37229915 1.88000 0.36185819 1.89000 0.35010823 1.90000 0.33712064 1.91000 0.32296962 1.92000 0.30773152 1.93000 0.29148416 1.94000 0.27430625 1.95000 0.25627674 1.96000 0.23747429 1.97000 0.21797678 1.99000 0.17720129 2.00000 0.15607110 2.01000 0.13454075 2.02000 0.11267812 2.03000 0.09054822 2.04000 0.06821304 2.05000 0.04573138 2.06000 0.02315877 2.07000 0.00054740 2.08000 -0.02205387 2.09000 -0.04459960 2.10000 -0.06704764 2.11000 -0.08935914 2.12000 -0.11149849 2.13000 -0.13343316 2.14000 -0.15513369 2.15000 -0.17657352 2.17000 -0.21857859 2.18000 -0.23910413 2.19000 -0.25928926 2.20000 -0.27912004 2.21000 -0.29858459 2.22000 -0.31767304 2.23000 -0.33637733 2.24000 -0.35469110 2.25000 -0.37260957 2.26000 -0.39012939 2.27000 -0.40724855 2.28000 -0.42396622 2.29000 -0.44028271 2.30000 -0.45619929 2.31000 -0.47171815 2.32000 -0.48684228 2.34000 -0.51592180 2.35000 -0.52988645 2.37000 -0.55669246 2.38000 -0.56954586 2.39000 -0.58204142 2.40000 -0.59418592 2.42000 -0.61744987 2.44000 -0.63939547 2.46000 -0.66008209 2.48000 -0.67956978 2.50000 -0.69791843 2.52000 -0.71518721 2.54000 -0.73143401 2.56000 -0.74671517 2.58000 -0.76108508 2.60000 -0.77459609 2.64000 -0.79923963 2.66000 -0.81046551 2.68000 -0.82101915 2.70000 -0.83094145 2.72000 -0.84027106 2.74000 -0.84904443 2.76000 -0.85729592 2.78000 -0.86505785 2.80000 -0.87236059 2.82000 -0.87923269 2.84000 -0.88570092 2.88000 -0.89752465 2.90000 -0.90292574 2.95000 -0.91510326 3.00000 -0.92561245 3.05000 -0.93469775 3.10000 -0.94256626 3.15000 -0.94939344 3.20000 -0.95532803 3.25000 -0.96049627 3.30000 -0.96500541 3.35000 -0.96894667 3.40000 -0.97239778 3.45000 -0.97542508 3.50000 -0.97808526 3.55000 -0.98042684 3.60000 -0.98249147 3.65000 -0.98431491 3.80000 -0.98862534 3.85000 -0.98975245 3.90000 -0.99075565 3.95000 -0.99164985 4.10000 -0.99380007 4.20000 -0.99488604 4.30000 -0.99576279 4.60000 -0.99752875 4.70000 -0.99791920 4.80000 -0.99824163 4.90000 -0.99850894 5.00000 -0.99873140 5.20000 -0.99907299 5.30000 -0.99920399 5.40000 -0.99931454 5.50000 -0.99940811 5.60000 -0.99948756 5.70000 -0.99955521 5.80000 -0.99961298 5.90000 -0.99966244 6.00000 -0.99970491 6.10000 -0.99974146 6.30000 -0.99980027 6.40000 -0.99982391 6.50000 -0.99984445 6.70000 -0.99987794 6.80000 -0.99989158 6.90000 -0.99990353 7.00000 -0.99991402 7.20000 -0.99993137 8.20000 -0.99997575 8.40000 -0.99998000 8.60000 -0.99998343 8.80000 -0.99998622 9.00000 -0.99998849 9.20000 -0.99999034 9.40000 -0.99999187 9.60000 -0.99999313 10.00000 -0.99999504 10.20000 -0.99999577 10.40000 -0.99999638 10.60000 -0.99999689 10.80000 -0.99999732 11.00000 -0.99999769 11.20000 -0.99999800 11.40000 -0.99999826 11.60000 -0.99999849 11.80000 -0.99999868 12.00000 -0.99999885 12.20000 -0.99999899 12.40000 -0.99999911 12.60000 -0.99999922 12.80000 -0.99999931 13.00000 -0.99999939 13.20000 -0.99999946 13.40000 -0.99999952 13.60000 -0.99999958 13.80000 -0.99999962 14.00000 -0.99999966 14.40000 -0.99999973 14.60000 -0.99999976 14.80000 -0.99999978 15.00000 -0.99999981 15.20000 -0.99999983 15.40000 -0.99999984 15.60000 -0.99999986 15.80000 -0.99999987 16.00000 -0.99999988 16.20000 -0.99999990 16.40000 -0.99999991 16.60000 -0.99999991 16.80000 -0.99999992 17.00000 -0.99999993 17.20000 -0.99999994 17.40000 -0.99999994 17.80000 -0.99999995 18.00000 -0.99999996 18.20000 -0.99999996 18.40000 -0.99999996 18.60000 -0.99999997 18.80000 -0.99999997 19.00000 -0.99999997 end abinitio L2 1 name "" lambda 0 spin 0.0 sigma 0.0 type grid units bohr factor 1.0 N 35 values 1.60 62.44740291 0.001 1.70 69.75850479 0.01 1.80 77.62464508 0.05 1.90 85.89833402 0.1 2.00 94.69324360 0.5 2.10 104.01936709 0.8 2.20 113.88102569 1.0 2.30 124.28007796 2.0 2.40 135.21822445 4.0 2.50 146.69827975 5.0 2.60 158.72547931 6.0 2.70 171.31010061 8.0 2.80 184.47460667 9.0 2.90 198.28181318 9.0 3.00 213.00326028 9.0 3.10 228.96155651 9.0 3.20 246.62596362 8.0 3.30 264.68060472 7.0 3.40 282.13673344 6.0 3.50 299.42822809 5.0 3.60 316.91188220 5.0 3.70 334.72797460 4.0 3.80 352.94359708 3.0 3.90 371.60749289 2.0 4.00 390.72691856 2.0 4.10 410.30292070 2.0 4.20 430.33783575 1.0 4.30 450.83446186 1.0 4.40 471.79594407 1.0 4.50 493.22568296 1.0 4.60 515.12714068 0.4 4.70 537.50361307 0.3 4.80 560.35807649 0.2 4.90 583.69314434 0.1 5.00 607.51111750 0.1 end abinitio L2 2 name "" lambda 1 spin 1.0 type grid units bohr factor 1.0 N 35 values 1.60 66.04144568 0.001 1.70 73.52107582 0.01 1.80 81.62169818 0.05 1.90 90.11049252 0.5 2.00 99.11396672 0.7 2.10 108.63864378 1.0 2.20 118.68773897 2.0 2.30 129.26214977 3.0 2.40 140.36196941 4.0 2.50 151.98702835 5.0 2.60 164.13691142 6.0 2.70 176.81074504 8.0 2.80 190.00644747 9.0 2.90 203.71380299 9.0 3.00 217.87333936 9.0 3.10 232.62808711 9.0 3.20 247.89876032 8.0 3.30 263.68330305 7.0 3.40 279.98034978 6.0 3.50 296.78839926 5.0 3.60 314.10413401 5.0 3.70 331.91963484 4.0 3.80 350.24203240 3.0 3.90 369.09388591 2.0 4.00 388.46991032 2.0 4.10 408.36477006 2.0 4.20 428.77507187 1.0 4.30 449.69540820 1.0 4.40 471.11693652 1.0 4.50 493.02691380 1.0 4.60 515.40943526 0.4 4.70 538.24796098 0.3 4.80 561.52903129 0.2 4.90 585.24520884 0.1 5.00 609.39563602 0.1 end abinitio L2 3 name "" lambda 1 spin 0.0 type grid units bohr factor 1.0 N 35 values 1.60 65.61325882 0.001 1.70 73.05713480 0.01 1.80 81.12279278 0.05 1.90 89.61541950 0.5 2.00 98.62848872 0.7 2.10 108.16719677 1.0 2.20 118.23412701 2.0 2.30 128.82995665 3.0 2.40 139.95458352 4.0 2.50 151.60747221 5.0 2.60 163.78759292 6.0 2.70 176.49316971 8.0 2.80 189.72084314 9.0 2.90 203.45793009 9.0 3.00 217.63843799 9.0 3.10 232.41740335 9.0 3.20 247.70542731 8.0 3.30 263.49762940 7.0 3.40 279.78960740 6.0 3.50 296.57666832 5.0 3.60 313.85213974 5.0 3.70 331.60454473 4.0 3.80 349.83721603 3.0 3.90 368.56911680 2.0 4.00 387.79179771 2.0 4.10 407.49771691 2.0 4.20 427.68284485 1.0 4.30 448.34367038 1.0 4.40 469.47715471 1.0 4.50 491.08121330 1.0 4.60 513.15490394 0.4 4.70 535.69833546 0.3 4.80 558.71243384 0.2 4.90 582.19864426 0.1 5.00 606.15864044 0.1 end abinitio L2 4 name "" lambda 0 spin 1.0 type grid units bohr factor 1.0 N 35 values 1.60 68.21096433 0.001 1.70 75.69127037 0.01 1.80 83.90151441 0.05 1.90 92.48724870 0.5 2.00 101.61173295 0.7 2.10 111.27517642 1.0 2.20 121.47588794 2.0 2.30 132.21059270 3.0 2.40 143.47569617 4.0 2.50 155.26760379 5.0 2.60 167.58253736 6.0 2.70 180.41606661 8.0 2.80 193.76150282 9.0 2.90 207.59515902 9.0 3.00 221.80457056 9.0 3.10 236.66416560 9.0 3.20 252.01889759 8.0 3.30 267.86355235 7.0 3.40 284.19375731 6.0 3.50 301.00461287 5.0 3.60 318.28784733 5.0 3.70 336.02793317 4.0 3.80 354.23649936 3.0 3.90 372.94619134 2.0 4.00 392.14286580 2.0 4.10 411.81484638 2.0 4.20 431.95638193 1.0 4.30 452.56302414 1.0 4.40 473.63114516 1.0 4.50 495.15861722 1.0 4.60 517.14573353 0.4 4.70 539.59599819 0.3 4.80 562.51629959 0.2 4.90 585.91597623 0.1 5.00 609.80484747 0.1 end abinitio L2 5 name "" lambda 0 spin 1.0 type grid units bohr factor 1.0 N 35 values 1.60 63.50838106 0.001 1.70 70.89829679 0.01 1.80 78.78584157 0.05 1.90 87.13249144 0.5 2.00 95.96922303 0.7 2.10 105.30053699 1.0 2.20 115.12753164 2.0 2.30 125.44946032 3.0 2.40 136.26572960 4.0 2.50 147.57752414 5.0 2.60 159.38987783 6.0 2.70 171.71473636 8.0 2.80 184.57463638 9.0 2.90 198.00465457 9.0 3.00 212.04968550 9.0 3.10 226.76645984 9.0 3.20 242.14784420 8.0 3.30 258.18432491 7.0 3.40 274.85626443 6.0 3.50 292.16678357 5.0 3.60 310.25660163 5.0 3.70 329.67434029 4.0 3.80 350.13678118 3.0 3.90 376.58572221 2.0 4.00 395.67797387 2.0 4.10 415.25796242 2.0 4.20 435.32379589 1.0 4.30 455.87535860 1.0 4.40 476.91328414 1.0 4.50 498.43869242 1.0 4.60 513.19857230 0.4 4.70 535.28797072 0.3 4.80 557.88133413 0.2 4.90 581.00570806 0.1 5.00 604.67329169 0.1 end abinitio L2 6 name "" lambda 1 spin 1.0 type grid units bohr factor 1.0 N 35 values 1.60 66.91398950 0.001 1.70 74.33422347 0.01 1.80 82.35788980 0.05 1.90 90.82440643 0.5 2.00 99.80560249 0.7 2.10 109.30000752 1.0 2.20 119.30440530 2.0 2.30 129.81451837 3.0 2.40 140.82688477 4.0 2.50 152.34049519 5.0 2.60 164.35897736 6.0 2.70 176.89373036 8.0 2.80 189.96621596 9.0 2.90 203.59848603 9.0 3.00 217.76647352 9.0 3.10 232.59903651 9.0 3.20 247.97750371 8.0 3.30 263.85741679 7.0 3.40 280.20915865 6.0 3.50 297.01844816 5.0 3.60 314.27823013 5.0 3.70 331.98197879 4.0 3.80 350.14291512 3.0 3.90 368.79684763 2.0 4.00 387.95948584 2.0 4.10 407.63517772 2.0 4.20 427.81178321 1.0 4.30 448.47151285 1.0 4.40 469.60251171 1.0 4.50 491.20006831 1.0 4.60 513.26383227 0.4 4.70 535.79546860 0.3 4.80 558.79735306 0.2 4.90 582.27192341 0.1 5.00 606.22138807 0.1 end abinitio L2 7 name "" lambda 2 spin 0.0 sigma 0.0 type grid units bohr factor 1.0 N 35 values 1.60 72.23345242 0.001 1.70 79.71674966 0.01 1.80 87.85248048 0.05 1.90 96.43101752 0.5 2.00 105.54648412 0.7 2.10 115.19880463 1.0 2.20 125.38610001 2.0 2.30 136.10500286 3.0 2.40 147.35187141 4.0 2.50 159.12308956 5.0 2.60 171.41487426 6.0 2.70 184.22280493 8.0 2.80 197.54028066 9.0 2.90 211.34460843 9.0 3.00 225.52982073 9.0 3.10 240.35370295 9.0 3.20 255.66971003 8.0 3.30 271.47246827 7.0 3.40 287.75735977 6.0 3.50 304.51925691 5.0 3.60 321.74992316 5.0 3.70 339.43445683 4.0 3.80 357.58418840 3.0 3.90 376.23121806 2.0 4.00 395.36414480 2.0 4.10 414.97515530 2.0 4.20 435.06326294 1.0 4.30 455.62961168 1.0 4.40 476.67645003 1.0 4.50 498.20677229 1.0 4.60 520.22382673 0.4 4.70 542.73055418 0.3 4.80 565.72915254 0.2 4.90 589.22087012 0.1 5.00 613.20604975 0.1 end abinitio L2 8 name "" lambda 0 spin 0.0 sigma 0.0 type grid units bohr factor 1.0 N 35 values 1.60 67.00053094 0.001 1.70 75.10833017 0.01 1.80 83.85784602 0.05 1.90 92.96718343 0.5 2.00 102.35465080 0.7 2.10 112.05681850 1.0 2.20 122.18881977 2.0 2.30 132.81923251 3.0 2.40 143.97207183 4.0 2.50 155.65065888 5.0 2.60 167.84899238 6.0 2.70 180.55360971 8.0 2.80 193.73673124 9.0 2.90 207.31525918 9.0 3.00 220.90586058 9.0 3.10 234.46169894 9.0 3.20 247.36129577 8.0 3.30 260.91815524 7.0 3.40 276.11874494 6.0 3.50 292.52379403 5.0 3.60 309.76300752 5.0 3.70 327.66767841 4.0 3.80 346.16653931 3.0 3.90 365.23287984 2.0 4.00 384.82475600 2.0 4.10 404.90979344 2.0 4.20 425.46621159 1.0 4.30 446.47925237 1.0 4.40 467.94044711 1.0 4.50 489.84671511 1.0 4.60 512.19879284 0.4 4.70 534.99956247 0.3 4.80 558.25273498 0.2 4.90 581.96196764 0.1 5.00 606.13037325 0.1 end (Swan: a-d, D) (2017) dipole 2 6 (-x or -z) name "" spin 1.0 1.0 lambda 1 1 type polynom_decay_24 factor 1 (0, 1 or i) -i -i values (DIPT26) RE 1.31160000000000E+00 BETA 2.20000000000000E-01 GAMMA 0.00000000000000E+00 P 6.00000000000000E+00 B0 2.06366835464193E+00 B1 1.83902756764602E+00 B2 -2.68350402954760E+00 B3 -1.79423247768392E+01 B4 -2.03059229305533E+01 B5 3.17670730730154E+00 B6 1.12380112560267E+01 BINF 0.00000000000000E+00 end (-i|1.4>) (Ballik-Ramsay: a-b) (2017) dipole-x 2 4 name "" spin 1.0 1.0 lambda 1 0 type polynom_decay_24 factor 1 (0, 1 or i) -i 0 values (DIPT24) RE 1.31160000000000E+00 BETA 5.00000000000000E-01 GAMMA 0.00000000000000E+00 P 5.00000000000000E+00 B0 -8.65576979693821E-01 B1 -1.09570245818586E+00 B2 -4.33447616021307E-01 B3 -2.69099235896041E+00 B4 -3.23074713609843E+00 B5 3.26249919810783E+01 B6 -1.09439904405688E+01 B7 -1.27617361138974E+02 B8 1.47608268228279E+02 BINF 0.00000000000000E+00 end (duck: c-d, D) (2017) dipole-x 5 6 name "" spin 1.0 1.0 lambda 0 1 type polynom_decay_24 factor 1 (0, 1 or i) 0 -i values (DIP-T5-T6) RE 1.31160000000000E+00 BETA 3.00000000000000E-01 GAMMA 8.00000000000000E-02 P 7.00000000000000E+00 B0 -5.95780877619922E-01 B1 -4.34815181974645E-01 B2 2.57107529831660E+00 B3 2.14336773253292E+01 B4 4.80175294321680E+01 B5 -7.82093288416681E+01 B6 -3.32879209819779E+02 B7 1.74693677293429E+01 B8 5.11604039857048E+02 BINF 0.00000000000000E+00 end (Phillips, X-A) (2017) dipole-x 1 3 name "" spin 0.0 0.0 lambda 0 1 type polynom_decay_24 factor 1 (0, 1 or i) 0 -i values (DIP-S1-S2 1st) RE 1.31160000000000E+00 BETA 3.00000000000000E-01 GAMMA 8.00000000000000E-02 P 7.00000000000000E+00 B0 8.22946812589466E-01 B1 1.39422688432804E+00 B2 5.94333237187081E-01 B3 -2.57184326231612E+01 B4 -9.32345341554244E+01 B5 3.85249371251230E+01 B6 3.93323495156842E+02 B7 2.46613454746863E+01 B8 -5.22426872856674E+02 BINF 0.00000000000000E+00 end (Bernath B, A-B) (2017) dipole 3 7 name "" spin 0.0 0.0 lambda 1 2 factor 1 (0, 1 or i) -i 2i type polynom_decay_24 values (DiP S2 S4) RE 1.31160000000000E+00 BETA 2.00000000000000E-01 GAMMA 0.00000000000000E+00 P 6.00000000000000E+00 B0 -8.57738306856793E-01 B1 -1.45629550151122E+00 B2 -1.88057549738770E+00 B3 -1.53538049537418E+00 B4 9.52592992146110E-01 B5 2.36481041486684E+00 B6 -2.04940709910038E-01 BINF 0.00000000000000E+00 end (Bernath B, A-B') (2017) dipole-x 3 8 name "" spin 0.0 0.0 lambda 1 0 type polynom_decay_24 factor 1 (0, 1 or i) -i 0 values (DIP-S1-S2 2nd) RE 1.31160000000000E+00 BETA 3.00000000000000E-01 GAMMA 0.00000000000000E+00 P 7.00000000000000E+00 B0 7.84827658096514E-01 B1 3.11714621030999E+00 B2 5.23671855245808E+00 B3 7.65125407991554E+00 B4 -9.07022906456352E+00 BINF 0.00000000000000E+00 end FITTING off JLIST 0.0 - 35.0 itmax 0 fit_factor 1e6 thresh_obs-calc 7 lock 90 fit_type linur output c2_815bb robust 0.00001 energies (J parity NN energy ) (e-state v ilambda isigma weight) 0.0 + 1 0.00000 1 0 0 0 0 13924.0000 139.2400 118 1 0.0 + 3 1827.48618 1 1 0 0 0 0.6400 0.6400 8 1 0.0 + 5 3626.68149 1 2 0 0 0 0.8100 0.8100 9 1 0.0 + 7 5396.68647 1 3 0 0 0 0.3600 0.3600 6 1 0.0 + 9 6250.14953 4 0 0 0 0 25.0000 0.2500 5 1 0.0 + 11 7136.34991 1 4 0 0 0 0.1600 0.1600 4 1 0.0 + 12 7698.25288 4 1 0 0 0 0.1600 0.1600 4 1 0.0 + 14 8844.12432 1 5 0 0 0 0.4900 0.4900 7 1 0.0 + 15 9124.17747 4 2 0 0 0 0.0900 0.0900 3 1 0.0 + 17 10517.95000 1 6 0 0 0 0.0400 0.0400 2 1 0.0 + 18 10528.07629 4 3 0 0 0 0.0900 0.0900 3 1 0.0 + 21 12154.96104 1 7 0 0 0 0.0900 0.0900 3 1 0.0 + 24 13751.39251 1 8 0 0 0 0.0400 0.0400 2 1 0.0 + 27 15196.50888 8 0 0 0 0 4.0000 0.0400 2 1 0.0 + 28 15302.89279 1 9 0 0 0 0.0015 0.0400 2 1 0.0 + 31 16616.99662 8 1 0 0 0 0.0400 0.0400 2 1 0.0 + 39 19457.58008 8 3 0 0 0 0.0100 0.0100 1 1 0.0 + 43 20009.01051 6 0 1 -1 0 9.0000 0.0900 3 1 0.0 + 48 21762.51003 6 1 1 -1 0 0.2500 0.2500 5 1 0.0 + 55 23478.64612 6 2 1 -1 0 0.0900 0.0900 3 1 0.0 + 62 25154.25703 6 3 1 -1 0 0.4900 0.4900 7 1 0.0 + 68 26785.16292 6 4 1 -1 0 0.0100 0.0100 1 1 0.0 + 74 28365.14897 6 5 1 -1 0 0.3600 0.3600 6 1 0.0 + 81 29889.37192 6 6 1 -1 0 0.0900 0.0900 3 1 0.0 + 88 31346.66832 6 7 1 -1 0 0.1600 0.1600 4 1 0.0 + 94 32731.03437 6 8 1 -1 0 0.0100 0.0100 1 1 0.0 + 99 34034.57692 6 9 1 -1 0 0.0004 0.0100 1 1 0.0 + 107 35254.39831 6 10 1 -1 0 0.0028 0.0900 3 1 0.0 + 118 37472.23572 6 12 1 -1 0 0.0002 0.0100 1 1 0.0 - 1 632.72979 2 0 -1 1 0 25.0000 0.2500 5 1 0.0 - 2 2250.71450 2 1 -1 1 0 1.0000 1.0000 10 1 0.0 - 3 3845.34962 2 2 -1 1 0 0.2500 0.2500 5 1 0.0 - 4 5416.66979 2 3 -1 1 0 0.0100 0.0100 1 1 0.0 - 5 6964.70287 2 4 -1 1 0 0.0100 0.0100 1 1 0.0 - 6 8488.62283 2 5 -1 1 0 0.0100 0.0100 1 1 0.0 - 7 9280.83461 5 0 0 0 0 36.0000 0.3600 6 1 0.0 - 9 11312.66782 5 1 0 0 0 0.6400 0.6400 8 1 0.0 - 10 11468.54981 2 7 -1 1 0 0.0400 0.0400 2 1 0.0 - 11 12923.12313 2 8 -1 1 0 0.0100 0.0100 1 1 0.0 - 12 13315.61059 5 2 0 0 0 0.0900 0.0900 3 1 0.0 - 13 14354.35296 2 9 -1 1 0 0.0004 0.0100 1 1 0.0 - 14 15288.57986 5 3 0 0 0 0.3600 0.3600 6 1 0.0 - 15 15762.29387 2 10 -1 1 0 0.0003 0.0100 1 1 0.0 - 16 17147.09864 2 11 -1 1 0 0.0011 0.0400 2 1 0.0 - 19 19139.89474 5 5 0 0 0 0.0900 0.0900 3 1 0.0 - 22 21015.17311 5 6 0 0 0 0.0100 0.0100 1 1 0.0 - 26 22854.43567 5 7 0 0 0 0.0400 0.0400 2 1 1.0 + 9 6250.45902 4 0 0 1 1 196.0000 1.9600 14 1 1.0 + 12 7698.55260 4 1 0 1 1 2.2500 2.2500 15 1 1.0 + 16 9124.48029 4 2 0 1 1 1.6900 1.6900 13 1 1.0 + 22 10528.32009 4 3 0 1 1 0.2500 0.2500 5 1 1.0 + 32 13270.00520 4 5 0 1 1 0.0100 0.0100 1 1 1.0 + 38 14608.14077 4 6 0 1 1 0.0100 0.0100 1 1 1.0 + 60 19998.25343 6 0 1 0 1 81.0000 0.8100 9 1 1.0 + 61 20014.51376 6 0 1 -1 0 100.0000 1.0000 10 1 1.0 + 69 21751.86956 6 1 1 0 1 1.2100 1.2100 11 1 1.0 + 70 21767.97990 6 1 1 -1 0 1.0000 1.0000 10 1 1.0 + 78 23468.13674 6 2 1 0 1 0.6400 0.6400 8 1 1.0 + 79 23484.07313 6 2 1 -1 0 0.6400 0.6400 8 1 1.0 + 88 25143.74997 6 3 1 0 1 4.4100 4.4100 21 1 1.0 + 89 25159.49283 6 3 1 -1 0 5.7600 5.7600 24 1 1.0 + 96 26774.53013 6 4 1 0 1 0.4900 0.4900 7 1 1.0 + 97 26790.04113 6 4 1 -1 0 0.2500 0.2500 5 1 1.0 + 106 28355.03644 6 5 1 0 1 5.7600 5.7600 24 1 1.0 + 107 28370.28187 6 5 1 -1 0 3.2400 3.2400 18 1 1.0 + 116 29876.88517 6 6 1 0 1 0.0900 0.0900 3 1 1.0 + 117 29894.52877 6 6 1 -1 0 0.0400 0.0400 2 1 1.0 + 123 31336.97360 6 7 1 0 1 1.4400 1.4400 12 1 1.0 + 124 31351.53096 6 7 1 -1 0 1.2100 1.2100 11 1 1.0 + 131 32721.42173 6 8 1 0 1 0.3600 0.3600 6 1 1.0 + 132 32735.89864 6 8 1 -1 0 0.1600 0.1600 4 1 1.0 + 139 34024.92913 6 9 1 0 1 0.0004 0.0100 1 1 1.0 + 140 34038.78310 6 9 1 -1 0 0.0004 0.0100 1 1 1.0 + 151 35245.42111 6 10 1 0 1 0.0256 0.8100 9 1 1.0 + 152 35258.65767 6 10 1 -1 0 0.0202 0.6400 8 1 1.0 + 159 36388.08530 6 11 1 0 1 0.0011 0.0400 2 1 1.0 + 167 37463.72651 6 12 1 0 1 0.0060 0.2500 5 1 1.0 + 168 37476.11283 6 12 1 -1 0 0.0022 0.0900 3 1 1.0 - 2 619.64211 2 0 -1 0 -1 225.0000 2.2500 15 1 1.0 - 3 635.32745 2 0 -1 1 0 289.0000 2.8900 17 1 1.0 - 5 2237.60649 2 1 -1 0 -1 2.8900 2.8900 17 1 1.0 - 6 2253.25934 2 1 -1 1 0 5.2900 5.2900 23 1 1.0 - 8 3832.26124 2 2 -1 0 -1 2.2500 2.2500 15 1 1.0 - 9 3847.87568 2 2 -1 1 0 2.2500 2.2500 15 1 1.0 - 11 5403.59787 2 3 -1 0 -1 1.0000 1.0000 10 1 1.0 - 12 5419.15671 2 3 -1 1 0 0.8100 0.8100 9 1 1.0 - 15 6951.56999 2 4 -1 0 -1 0.0900 0.0900 3 1 1.0 - 16 6967.10868 2 4 -1 1 0 0.2500 0.2500 5 1 1.0 - 20 8271.60685 3 0 -1 0 -1 196.0000 1.9600 14 1 1.0 - 21 8476.18530 2 5 -1 0 -1 0.4900 0.4900 7 1 1.0 - 22 8491.76192 2 5 -1 1 0 1.2100 1.2100 11 1 1.0 - 26 9280.21579 5 0 0 -1 -1 400.0000 4.0000 20 1 1.0 - 27 9855.61511 3 1 -1 0 -1 1.9600 1.9600 14 1 1.0 - 28 9977.59117 2 6 -1 0 -1 0.0400 0.0400 2 1 1.0 - 29 9992.94943 2 6 -1 1 0 0.0900 0.0900 3 1 1.0 - 33 11312.05232 5 1 0 -1 -1 5.2900 5.2900 23 1 1.0 - 34 11415.41218 3 2 -1 0 -1 2.2500 2.2500 15 1 1.0 - 35 11455.03176 2 7 -1 0 -1 0.2500 0.2500 5 1 1.0 - 36 11470.86937 2 7 -1 1 0 0.2500 0.2500 5 1 1.0 - 40 12910.03547 2 8 -1 0 -1 0.2500 0.2500 5 1 1.0 - 41 12925.80892 2 8 -1 1 0 0.0900 0.0900 3 1 1.0 - 42 12950.93001 3 3 -1 0 -1 1.9600 1.9600 14 1 1.0 - 45 13314.97748 5 2 0 -1 -1 1.2100 1.2100 11 1 1.0 - 47 14341.26586 2 9 -1 0 -1 0.0300 0.8100 9 1 1.0 - 48 14356.50888 2 9 -1 1 0 0.0059 0.1600 4 1 1.0 - 49 14462.10991 3 4 -1 0 -1 0.8100 0.8100 9 1 1.0 - 53 15287.93752 5 3 0 -1 -1 2.5600 2.5600 16 1 1.0 - 55 15749.18827 2 10 -1 0 -1 0.0013 0.0400 2 1 1.0 - 56 15764.50210 2 10 -1 1 0 0.0013 0.0400 2 1 1.0 - 59 15948.88012 3 5 -1 0 -1 0.1600 0.1600 4 1 1.0 - 62 17133.74118 2 11 -1 0 -1 0.0044 0.1600 4 1 1.0 - 63 17149.03905 2 11 -1 1 0 0.0011 0.0400 2 1 1.0 - 67 17411.12950 3 6 -1 0 -1 0.0400 0.0400 2 1 1.0 - 74 18848.79097 3 7 -1 0 -1 0.0100 0.0100 1 1 1.0 - 75 19139.23084 5 5 0 -1 -1 1.0000 1.0000 10 1 1.0 - 80 19832.98979 2 13 -1 0 -1 0.0009 0.0400 2 1 1.0 - 89 21014.50778 5 6 0 -1 -1 0.3600 0.3600 6 1 1.0 - 92 21649.98402 3 9 -1 0 -1 0.0015 0.0400 2 1 1.0 - 101 22853.73672 5 7 0 -1 -1 0.3600 0.3600 6 1 1.0 - 102 23013.29470 3 10 -1 0 -1 0.0013 0.0400 2 1 1.0 - 111 24351.58470 3 11 -1 0 -1 0.0011 0.0400 2 1 1.0 - 122 25664.72351 3 12 -1 0 -1 0.0038 0.1600 4 1 1.0 - 134 26952.55153 3 13 -1 0 -1 0.0034 0.1600 4 1 1.0 - 142 28214.90407 3 14 -1 0 -1 0.0008 0.0400 2 1 1.0 - 151 29451.57549 3 15 -1 0 -1 0.0028 0.1600 4 1 1.0 - 162 30662.36110 3 16 -1 0 -1 0.0006 0.0400 2 1 2.0 + 1 10.87522 1 0 0 0 0 676.0000 6.7600 26 1 2.0 + 5 1838.23872 1 1 0 0 0 110.2400 10.2400 32 1 2.0 + 9 3637.32674 1 2 0 0 0 7.2900 7.2900 27 1 2.0 + 14 5407.21821 1 3 0 0 0 1.9600 1.9600 14 1 2.0 + 17 6250.33028 4 0 0 1 1 529.0000 5.2900 23 1 2.0 + 18 6265.18371 4 0 0 0 0 529.0000 5.2900 23 1 2.0 + 22 7146.76412 1 4 0 0 0 2.2500 2.2500 15 1 2.0 + 23 7698.42414 4 1 0 1 1 4.8400 4.8400 22 1 2.0 + 24 7713.11601 4 1 0 0 0 3.6100 3.6100 19 1 2.0 + 29 8854.41408 1 5 0 0 0 3.2400 3.2400 18 1 2.0 + 30 9124.35280 4 2 0 1 1 5.2900 5.2900 23 1 2.0 + 31 9138.87881 4 2 0 0 0 4.0000 4.0000 20 1 2.0 + 37 10527.54868 1 6 0 0 0 4.0000 4.0000 20 1 2.0 + 38 10528.69598 4 3 0 1 1 2.8900 2.8900 17 1 2.0 + 39 10542.57465 4 3 0 0 0 1.6900 1.6900 13 1 2.0 + 45 11867.82519 7 0 2 0 2 36.0000 0.3600 6 1 2.0 + 46 11910.00310 4 4 0 1 1 0.4900 0.4900 7 1 2.0 + 47 11924.19807 4 4 0 0 0 0.2500 0.2500 5 1 2.0 + 48 12164.99510 1 7 0 0 0 0.8100 0.8100 9 1 2.0 + 53 13252.26534 7 1 2 0 2 0.1600 0.1600 4 1 2.0 + 54 13269.88317 4 5 0 1 1 0.0900 0.0900 3 1 2.0 + 55 13283.91745 4 5 0 0 0 0.2500 0.2500 5 1 2.0 + 57 13761.28004 1 8 0 0 0 0.3600 0.3600 6 1 2.0 + 62 14607.91028 4 6 0 1 1 0.0900 0.0900 3 1 2.0 + 63 14613.83544 7 2 2 0 2 0.2500 0.2500 5 1 2.0 + 64 14621.78804 4 6 0 0 0 0.1600 0.1600 4 1 2.0 + 65 15205.35907 8 0 0 0 0 25.0000 0.2500 5 1 2.0 + 67 15312.62640 1 9 0 0 0 0.0133 0.3600 6 1 2.0 + 71 15924.19050 4 7 0 1 1 0.0400 0.0400 2 1 2.0 + 72 15937.95501 4 7 0 0 0 0.0400 0.0400 2 1 2.0 + 73 15952.60006 7 3 2 0 2 0.2500 0.2500 5 1 2.0 + 75 16625.77870 8 1 0 0 0 0.1600 0.1600 4 1 2.0 + 80 17218.84452 4 8 0 1 1 0.0400 0.0400 2 1 2.0 + 83 17268.62883 7 4 2 0 2 0.3600 0.3600 6 1 2.0 + 85 18045.24962 8 2 0 0 0 0.0400 0.0400 2 1 2.0 + 92 18561.97360 7 5 2 0 2 0.1600 0.1600 4 1 2.0 + 95 19466.26106 8 3 0 0 0 0.0900 0.0900 3 1 2.0 + 100 19832.66158 7 6 2 0 2 0.1600 0.1600 4 1 2.0 + 103 19983.95383 6 0 1 1 2 121.0000 1.2100 11 1 2.0 + 104 20004.78321 6 0 1 0 1 196.0000 1.9600 14 1 2.0 + 105 20021.88339 6 0 1 -1 0 169.0000 1.6900 13 1 2.0 + 112 21080.87284 7 7 2 0 2 0.0900 0.0900 3 1 2.0 + 117 21737.69675 6 1 1 1 2 0.8100 0.8100 9 1 2.0 + 118 21758.34274 6 1 1 0 1 2.2500 2.2500 15 1 2.0 + 119 21775.23540 6 1 1 -1 0 1.4400 1.4400 12 1 2.0 + 133 23453.92182 6 2 1 1 2 1.0000 1.0000 10 1 2.0 + 134 23474.49742 6 2 1 0 1 1.9600 1.9600 14 1 2.0 + 135 23491.21282 6 2 1 -1 0 1.0000 1.0000 10 1 2.0 + 151 25129.96382 6 3 1 1 2 4.0000 4.0000 20 1 2.0 + 152 25150.06417 6 3 1 0 1 6.7600 6.7600 26 1 2.0 + 153 25166.62962 6 3 1 -1 0 5.7600 5.7600 24 1 2.0 + 165 26760.82671 6 4 1 1 2 0.3600 0.3600 6 1 2.0 + 166 26780.68177 6 4 1 0 1 0.4900 0.4900 7 1 2.0 + 167 26796.87904 6 4 1 -1 0 0.4900 0.4900 7 1 2.0 + 182 28341.76794 6 5 1 1 2 4.8400 4.8400 22 1 2.0 + 183 28361.15010 6 5 1 0 1 5.2900 5.2900 23 1 2.0 + 184 28377.15623 6 5 1 -1 0 5.7600 5.7600 24 1 2.0 + 199 29864.78589 6 6 1 1 2 0.0900 0.0900 3 1 2.0 + 200 29883.93305 6 6 1 0 1 0.1600 0.1600 4 1 2.0 + 201 29901.73225 6 6 1 -1 0 0.0900 0.0900 3 1 2.0 + 215 31324.48987 6 7 1 1 2 1.0000 1.0000 10 1 2.0 + 216 31342.86465 6 7 1 0 1 2.5600 2.5600 16 1 2.0 + 217 31358.21178 6 7 1 -1 0 1.4400 1.4400 12 1 2.0 + 229 32709.27246 6 8 1 1 2 0.3600 0.3600 6 1 2.0 + 230 32727.05373 6 8 1 0 1 0.4900 0.4900 7 1 2.0 + 231 32742.43970 6 8 1 -1 0 0.0900 0.0900 3 1 2.0 + 242 34013.24764 6 9 1 1 2 0.0004 0.0100 1 1 2.0 + 243 34030.55731 6 9 1 0 1 0.0015 0.0400 2 1 2.0 + 245 34045.01693 6 9 1 -1 0 0.0004 0.0100 1 1 2.0 + 263 35233.97426 6 10 1 1 2 0.0202 0.6400 8 1 2.0 + 264 35250.86546 6 10 1 0 1 0.0455 1.4400 12 1 2.0 + 265 35265.00988 6 10 1 -1 0 0.0256 0.8100 9 1 2.0 + 276 36376.94782 6 11 1 1 2 0.0011 0.0400 2 1 2.0 + 277 36393.34668 6 11 1 0 1 0.0025 0.0900 3 1 2.0 + 290 37452.91087 6 12 1 1 2 0.0038 0.1600 4 1 2.0 + 291 37468.84749 6 12 1 0 1 0.0087 0.3600 6 1 2.0 + 292 37482.23148 6 12 1 -1 0 0.0038 0.1600 4 1 2.0 - 1 603.81737 2 0 -1 -1 -2 256.0000 2.5600 16 1 2.0 - 2 625.92380 2 0 -1 0 -1 400.0000 4.0000 20 1 2.0 - 3 644.34202 2 0 -1 1 0 324.0000 3.2400 18 1 2.0 - 4 2221.80345 2 1 -1 -1 -2 5.7600 5.7600 24 1 2.0 - 5 2243.82684 2 1 -1 0 -1 6.2500 6.2500 25 1 2.0 - 6 2262.17290 2 1 -1 1 0 6.2500 6.2500 25 1 2.0 - 7 3816.47789 2 2 -1 -1 -2 3.2400 3.2400 18 1 2.0 - 8 3838.41071 2 2 -1 0 -1 5.2900 5.2900 23 1 2.0 - 9 3856.69175 2 2 -1 1 0 1.9600 1.9600 14 1 2.0 - 10 5387.84846 2 3 -1 -1 -2 1.0000 1.0000 10 1 2.0 - 11 5409.67232 2 3 -1 0 -1 1.9600 1.9600 14 1 2.0 - 12 5427.88628 2 3 -1 1 0 1.6900 1.6900 13 1 2.0 - 14 6935.84335 2 4 -1 -1 -2 1.0000 1.0000 10 1 2.0 - 15 6957.59277 2 4 -1 0 -1 0.4900 0.4900 7 1 2.0 - 16 6975.73603 2 4 -1 1 0 0.3600 0.3600 6 1 2.0 - 18 8278.03555 3 0 -1 0 -1 256.0000 2.5600 16 1 2.0 - 19 8460.47032 2 5 -1 -1 -2 1.6900 1.6900 13 1 2.0 - 20 8482.17726 2 5 -1 0 -1 1.6900 1.6900 13 1 2.0 - 21 8500.23877 2 5 -1 1 0 1.4400 1.4400 12 1 2.0 - 23 9280.48492 5 0 0 -1 -1 841.0000 8.4100 29 1 2.0 - 24 9299.79640 5 0 0 0 0 529.0000 5.2900 23 1 2.0 - 25 9861.97922 3 1 -1 0 -1 2.5600 2.5600 16 1 2.0 - 26 9961.85131 2 6 -1 -1 -2 0.0400 0.0400 2 1 2.0 - 27 9983.41358 2 6 -1 0 -1 0.1600 0.1600 4 1 2.0 - 28 10001.39263 2 6 -1 1 0 0.0900 0.0900 3 1 2.0 - 30 11312.26249 5 1 0 -1 -1 12.2500 12.2500 35 1 2.0 - 31 11331.45729 5 1 0 0 0 9.0000 9.0000 30 1 2.0 - 32 11421.70169 3 2 -1 0 -1 2.5600 2.5600 16 1 2.0 - 33 11439.77167 2 7 -1 -1 -2 0.3600 0.3600 6 1 2.0 - 34 11461.31771 2 7 -1 0 -1 0.8100 0.8100 9 1 2.0 - 35 11479.19964 2 7 -1 1 0 0.3600 0.3600 6 1 2.0 - 38 12894.34601 2 8 -1 -1 -2 0.2500 0.2500 5 1 2.0 - 39 12915.79513 2 8 -1 0 -1 1.0000 1.0000 10 1 2.0 - 40 12933.67010 2 8 -1 1 0 0.1600 0.1600 4 1 2.0 - 41 12957.15195 3 3 -1 0 -1 1.0000 1.0000 10 1 2.0 - 44 13315.26492 5 2 0 -1 -1 1.9600 1.9600 14 1 2.0 - 45 13334.20772 5 2 0 0 0 1.2100 1.2100 11 1 2.0 - 46 14325.62374 2 9 -1 -1 -2 0.0237 0.6400 8 1 2.0 - 47 14346.98577 2 9 -1 0 -1 0.0533 1.4400 12 1 2.0 - 48 14364.77297 2 9 -1 1 0 0.0181 0.4900 7 1 2.0 - 49 14468.25598 3 4 -1 0 -1 1.4400 1.4400 12 1 2.0 - 52 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