(Transcript of the input --->) (SiH example) (masses 27.9769271 1.007825035) atoms Si H molecule SiH (Total number of states taken into account) nstates 4 (Total angular momentum quantum - a value or an interval) jrot 0.5 1.5 2.5 SolutionMethod Sinc (Defining the integration grid) grid npoints 501 (odd) range 1.0, 4.00 type 0 (nsub) re 1.7 end symmetry Cs(M) DIAGONALIZER SYEV enermax 32300.0 end CONTRACTION vib vmax 40 20 20 END poten 1 name "X2Pi" lambda 1 mult 2 type EMO values V0 0.00000000000000E+00 RE 1.51926656953625E+00 DE 2.52965341191819E+04 RREF -1.00000000000000E+00 PL 2.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 6.00000000000000E+00 B0 1.54190923128348E+00 fit B1 2.19874023409788E-03 fit B2 1.79493018382992E-01 fit B3 -3.22636874371602E-01 fit B4 5.29835271028055E-01 fit B5 0.00000000000000E+00 B6 0.00000000000000E+00 end poten 2 name "a4Sigma" symmetry - lambda 0 mult 4 type EMO N 15 values V0 0.13560000000000E+05 RE 0.15107148553598E+01 DE 0.25653271310000E+05 link 1 1 3 RREF -0.10000000000000E+01 PL 0.40000000000000E+01 PR 0.40000000000000E+01 NL 0.20000000000000E+01 NR 0.60000000000000E+01 B0 0.24939217560593E+01 B1 0.56226611233210E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 end (atomic limit = 6 298.850 cm-1 NIST) poten 3 name "A2Delta" lambda 2 mult 2 type EMO values V0 2.43328125671825E+04 fit RE 1.52304015454573E+00 fit DE 3.20000000000000E+04 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 2.00000000000000E+00 NR 2.00000000000000E+00 B0 2.52748111452188E+00 fit B1 4.95783074547495E-01 fit B2 0.00000000000000E+00 end poten 4 name "B2Sigma" symmetry - type EMO lambda 0 mult 2 values V0 24000.000 RE 1.80000000000000E+00 DE 2.52965341191819E+04 RREF -1.00000000000000E+00 PL 1.00000000000000E+00 PR 1.00000000000000E+00 NL 1.00000000000000E+00 NR 2.00000000000000E+00 B0 1.83000000000000E+00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 end spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type polynom_decay units cm-1 factor 1.0 (0, 1 or i) Values RE 1.52230000000000E+00 BETA 8.00000000000000E-01 B0 7.14480360699695E+01 fit B1 7.76415090581468E+00 fit B2 0.00000000000000E+00 B3 0.00000000000000E+00 end spin-orbit-x 3 3 name "" spin 0.5 0.5 lambda 2 2 sigma 0.5 0.5 type polynom_decay units cm-1 factor 1.0 (0, 1 or i) values RE 1.52230000000000E+00 BETA 9.00000000000000E-01 B0 3.85182908804045E+00 fit B1 -7.24707784050296E+00 fit B2 0.00000000000000E+00 end spin-orbit-x 1 2 name "" spin 0.5 1.5 lambda 1 0 sigma -0.5 0.5 type BOBLEROY factor 1 (0, 1 or i) -I 0 morphing values RE 1.52230000000000E+00 RREF -1.00000000000000E+00 P 1.00000000000000E+00 NT 2.00000000000000E+00 B0 9.32976785783113E-01 fit B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 1.00000000000000E+00 end spin-orbit-x 1 3 name "" spin 0.5 0.5 lambda 1 2 sigma -0.5 0.5 type BOBLEROY -I 2i factor i (0, 1 or i) morphing values RE 1.52230000000000E+00 RREF -1.00000000000000E+00 P 8.00000000000000E+00 NT 2.00000000000000E+00 B0 6.51945087366783E-01 fit B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 1.00000000000000E+00 end spin-orbit-x 1 4 name "" spin 0.5 0.5 lambda 1 0 sigma -0.5 0.5 -I 0 factor 1 (0, 1 or i) type bobleroy morphing values RE 1.52230000000000E+00 RREF -1.00000000000000E+00 P 1.00000000000000E+00 NT 2.00000000000000E+00 B0 1.13212590848483E+00 fit B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 1.00000000000000E+00 end LxLy 1 3 name "" spin 0.5 0.5 lambda -1 -2 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) morphing values RE 0.15223000000000E+01 RREF -0.10000000000000E+01 P 0.10000000000000E+01 NT 0.20000000000000E+01 B0 1.000000000000000000 B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end LxLy 4 1 name "" spin 0.5 0.5 lambda 0 -1 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) values RE 1.52200000000000E+00 RREF -1.00000000000000E+00 P 4.00000000000000E+00 NT 2.00000000000000E+00 B0 1.34340793824875E+00 fit B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 1.00000000000000E+00 end spin-spin 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) N 8 values RE 1.5223 RREF -0.10000000000000E+01 P 0.10000000000000E+01 NT 0.20000000000000E+01 B0 0.00000000000000E+00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end lambda-opq 1 1 name "" spin 0.5 0.5 type polynom_decay lambda 1 1 units cm-1 factor 1.0 (0, 1 or i) values RE 1.5223 beta 1.1000 B0 0.00000000000000E+00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 end lambda-p2q 1 1 name "" lambda 1 1 spin 0.5 0.5 type polynom_decay units cm-1 factor 1.0 (0, 1 or i) N 8 values RE 1.52300000000000E+00 BETA 9.00000000000000E-01 B0 0.00000000000000000 B1 0.0 B2 0.000000000000000000 B3 0.00000000000000E+00 end lambda-q 1 1 name "" spin 0.5 0.5 type polynom_decay lambda 1 1 units cm-1 factor 1.0 (0, 1 or i) values RE 1.5223 beta 1.1000 B0 0.00000000000000E+00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 end spin-spin-o 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) N 8 values RE 1.5223 RREF -0.10000000000000E+01 P 0.10000000000000E+01 NT 0.20000000000000E+01 B0 0.00000000000000E+00 B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end bobrot 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) N 8 values RE 1.52230000000000E+00 RREF -1.00000000000000E+00 P 1.00000000000000E+00 NT 2.00000000000000E+00 B0 -1.08953170610591E-04 fit B1 0.00000000000000E+00 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end spin-rot 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type polynom_decay units cm-1 factor 1.0 (0, 1 or i) values RE 1.52230000000000E+00 BETA 1.00000000000000E+00 B0 -8.48513486667139E-02 fit B1 6.25632661836994E-02 fit B2 0.00000000000000E+00 end spin-rot 3 3 name "" spin 0.5 0.5 lambda 2 2 type BOBLEROY units cm-1 factor 1.0 (0, 1 or i) N 8 values RE 1.52230000000000E+00 RREF -1.00000000000000E+00 P 1.00000000000000E+00 NT 2.00000000000000E+00 B0 1.03282531203587E-01 B1 -2.36386706208174E-01 B2 0.00000000000000E+00 BINF 0.00000000000000E+00 end (100: add l2q B1 and PEC 1 par) (101: SO + par) (102: vmax = 40) (103: SR) (104: rob 1e-4) (105: + PEC par) (107: + SO + p2q pars) (108: go back to min pars) (109: check) (110: freqs) (111: freq and eners + 1 PEC par) (112: ) (113: 3 states) (117: PEC 3 De) (119: freqs both stats) (120: SS1) (121: SR and BR1) (122: LLx 13) (123: SS 33) (125: De1 = 25000) (126: check) FITTING none JLIST 0.5 - 18.5 ( J values ) itmax 0 (Number of its for the fitting procedure, itmax = 0 means no fit, only one straight through calculation) fit_factor 1e12 ( weight which is applied to the exp. energies ) lock 50 ( automatic assignment within lock cm-1 ) fit_type dgelss output SiH_en_289 robust 0.0001 ( if not zero robust fit is on and this value iss the target accuracy ) frequency (J parity NN energy ) (e-state v ilambda isigma weight) 0.5 - 2 0.5 + 1 1970.4156 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 50.99000 0.5 + 2 0.5 - 1 1970.2197 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 50.99000 0.5 - 3 0.5 + 2 1899.4359 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 50.49500 0.5 + 3 0.5 - 2 1899.2483 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 50.49500 0.5 - 4 0.5 + 3 1829.2085 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 50.16500 0.5 + 4 0.5 - 3 1829.0290 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 50.16500 0.5 + 2 1.5 - 1 1949.4743 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 50.99000 0.5 - 2 1.5 + 1 1949.3780 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 50.99000 0.5 + 3 1.5 - 3 1879.0621 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 50.49500 0.5 - 3 1.5 + 3 1878.9693 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 50.49500 0.5 + 4 1.5 - 5 1809.4003 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 50.16500 0.5 - 4 1.5 + 5 1809.3110 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 50.16500 1.5 - 1 0.5 + 1 20.8000 1 0 -1 0.5 -0.5 1 0 1 -0.5 0.5 0.00000 1.5 + 1 0.5 - 1 20.9375 1 0 1 -0.5 0.5 1 0 -1 0.5 -0.5 1.00000 1.5 + 2 0.5 - 1 151.4603 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 41.00000 1.5 - 2 0.5 + 1 151.5526 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 41.00000 1.5 - 3 0.5 + 1 1990.6018 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 40.99000 1.5 + 3 0.5 - 1 1990.6864 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 40.99000 1.5 - 5 0.5 + 2 1919.0647 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 40.49500 1.5 + 5 0.5 - 2 1919.1457 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 40.49500 1.5 - 2 1.5 + 1 130.5152 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 41.00000 1.5 + 2 1.5 - 1 130.7150 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 41.00000 1.5 + 3 1.5 - 1 1969.9410 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 40.99000 1.5 - 3 1.5 + 1 1969.5642 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 40.99000 1.5 + 4 1.5 - 2 1970.6027 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 40.99000 1.5 - 4 1.5 + 2 1970.5880 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 40.99000 1.5 + 5 1.5 - 3 1898.9596 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 40.49500 1.5 - 5 1.5 + 3 1898.5980 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 40.49500 1.5 + 6 1.5 - 4 1899.6244 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 40.49500 1.5 - 6 1.5 + 4 1899.6108 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 40.49500 1.5 + 7 1.5 - 5 1828.7296 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 40.16500 1.5 - 7 1.5 + 5 1828.3834 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 40.16500 1.5 + 2 2.5 - 1 95.6238 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 41.00000 1.5 - 2 2.5 + 1 95.8861 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 41.00000 1.5 - 3 2.5 + 1 1934.9349 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 40.99000 1.5 + 3 2.5 - 1 1934.8496 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 40.99000 1.5 - 4 2.5 + 2 1931.6056 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 40.99000 1.5 + 4 2.5 - 2 1931.5832 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 30.99000 1.5 - 5 2.5 + 3 1864.9086 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 30.49500 1.5 + 5 2.5 - 3 1864.8257 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 30.49500 1.5 - 6 2.5 + 4 1861.8355 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 30.49500 1.5 + 6 2.5 - 4 1861.8148 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 30.49500 1.5 - 7 2.5 + 5 1795.6299 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 30.16500 1.5 + 7 2.5 - 5 1795.5495 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 30.16500 2.5 + 1 1.5 - 1 34.8214 1 0 1 -0.5 0.5 1 0 -1 0.5 -0.5 31.00000 2.5 - 1 1.5 + 1 34.8990 1 0 -1 0.5 -0.5 1 0 1 -0.5 0.5 31.00000 2.5 - 2 1.5 + 1 169.5345 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 31.00000 2.5 + 2 1.5 - 1 169.6974 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 31.00000 2.5 + 2 1.5 - 2 38.9899 1 0 1 0.5 1.5 1 0 -1 -0.5 -1.5 31.00000 2.5 - 2 1.5 + 2 39.0117 1 0 -1 -0.5 -1.5 1 0 1 0.5 1.5 31.00000 2.5 + 3 1.5 - 1 2003.6304 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 30.99000 2.5 - 3 1.5 + 1 2003.6981 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 30.99000 2.5 + 4 1.5 - 2 2008.3780 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 30.99000 2.5 - 4 1.5 + 2 2008.3976 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 30.99000 2.5 + 5 1.5 - 3 1931.7131 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 30.49500 2.5 - 5 1.5 + 3 1931.7781 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 30.49500 2.5 + 6 1.5 - 4 1936.2081 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 30.49500 2.5 - 6 1.5 + 4 1936.2263 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 30.49500 2.5 + 7 1.5 - 5 1860.5496 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 30.16500 2.5 - 7 1.5 + 5 1860.6120 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 30.16500 2.5 + 2 2.5 - 1 134.6061 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 21.00000 2.5 - 2 2.5 + 1 134.9055 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 21.00000 2.5 - 3 2.5 + 1 1969.0688 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 20.99000 2.5 + 3 2.5 - 1 1968.5390 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 20.99000 2.5 - 4 2.5 + 2 1969.4152 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 20.99000 2.5 + 4 2.5 - 2 1969.3585 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 20.99000 2.5 - 5 2.5 + 3 1898.0887 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 20.49500 2.5 + 5 2.5 - 3 1897.5792 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 20.49500 2.5 - 6 2.5 + 4 1898.4510 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 20.49500 2.5 + 6 2.5 - 4 1898.3984 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 20.49500 2.5 - 7 2.5 + 5 1827.8585 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 20.16500 2.5 + 7 2.5 - 5 1827.3695 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 20.16500 2.5 - 2 3.5 + 1 85.7260 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 21.00000 2.5 + 2 3.5 - 1 86.0251 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 21.00000 2.5 + 3 3.5 - 1 1919.9578 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 20.99000 2.5 - 3 3.5 + 1 1919.8893 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 20.99000 2.5 + 4 3.5 - 2 1914.9503 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 20.99000 2.5 - 4 3.5 + 2 1914.9075 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 20.99000 2.5 + 5 3.5 - 3 1850.3278 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 20.49500 2.5 - 5 3.5 + 3 1850.2605 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 20.49500 2.5 + 6 3.5 - 4 1845.6652 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 20.49500 2.5 - 6 3.5 + 4 1845.6253 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 20.49500 2.5 + 7 3.5 - 5 1781.4413 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 20.16500 2.5 - 7 3.5 + 5 1781.3752 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 20.16500 2.5 + 8 3.5 - 6 1777.1094 1 3 1 0.5 1.5 1 2 -1 -0.5 -1.5 20.00000 2.5 - 8 3.5 + 6 1777.0722 1 3 -1 -0.5 -1.5 1 2 1 0.5 1.5 20.00000 3.5 - 1 2.5 + 1 48.8511 1 0 -1 0.5 -0.5 1 0 1 -0.5 0.5 21.00000 3.5 + 1 2.5 - 1 48.9095 1 0 1 -0.5 0.5 1 0 -1 0.5 -0.5 21.00000 3.5 + 2 2.5 - 1 189.1136 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 21.00000 3.5 - 2 2.5 + 1 189.3137 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 21.00000 3.5 - 2 2.5 + 2 54.4374 1 0 -1 -0.5 -1.5 1 0 1 0.5 1.5 21.00000 3.5 + 2 2.5 - 2 54.4781 1 0 1 0.5 1.5 1 0 -1 -0.5 -1.5 21.00000 3.5 - 3 2.5 + 1 2016.3202 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 20.99000 3.5 + 3 2.5 - 1 2016.3672 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 20.99000 3.5 - 4 2.5 + 2 2022.1484 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 20.99000 3.5 + 4 2.5 - 2 2022.1842 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 20.99000 3.5 - 5 2.5 + 3 1944.0169 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 20.49500 3.5 + 5 2.5 - 3 1944.0625 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 20.49500 3.5 - 6 2.5 + 4 1949.5294 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 20.49500 3.5 + 6 2.5 - 4 1949.5627 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 20.49500 3.5 - 7 2.5 + 5 1872.4685 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 20.16500 3.5 + 7 2.5 - 5 1872.5125 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 20.16500 3.5 - 2 3.5 + 1 140.1341 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 21.00000 3.5 + 2 3.5 - 1 140.5328 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 21.00000 3.5 + 3 3.5 - 1 1967.7860 1 1 1 -0.5 0.5 1 0 -1 0.5 -0.5 20.99000 3.5 - 3 3.5 + 1 1967.1407 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 20.99000 3.5 + 4 3.5 - 2 1967.7760 1 1 1 0.5 1.5 1 0 -1 -0.5 -1.5 20.99000 3.5 - 4 3.5 + 2 1967.6407 1 1 -1 -0.5 -1.5 1 0 1 0.5 1.5 20.99000 3.5 + 5 3.5 - 3 1896.8112 1 2 1 -0.5 0.5 1 1 -1 0.5 -0.5 20.49500 3.5 - 5 3.5 + 3 1896.1887 1 2 -1 0.5 -0.5 1 1 1 -0.5 0.5 20.49500 3.5 + 6 3.5 - 4 1896.8295 1 2 1 0.5 1.5 1 1 -1 -0.5 -1.5 20.49500 3.5 - 6 3.5 + 4 1896.7037 1 2 -1 -0.5 -1.5 1 1 1 0.5 1.5 20.49500 3.5 + 7 3.5 - 5 1826.5842 1 3 1 -0.5 0.5 1 2 -1 0.5 -0.5 20.16500 3.5 - 7 3.5 + 5 1825.9851 1 3 -1 0.5 -0.5 1 2 1 -0.5 0.5 20.16500 3.5 + 8 3.5 - 6 1826.6300 1 3 1 0.5 1.5 1 2 -1 -0.5 -1.5 20.16500 3.5 - 8 3.5 + 6 1826.5134 1 3 -1 -0.5 -1.5 1 2 1 0.5 1.5 20.16500 3.5 + 2 4.5 - 1 77.2309 1 0 1 0.5 1.5 1 0 -1 0.5 -0.5 21.00000 3.5 - 2 4.5 + 1 77.5257 1 0 -1 -0.5 -1.5 1 0 1 -0.5 0.5 21.00000 3.5 - 3 4.5 + 1 1904.5319 1 1 -1 0.5 -0.5 1 0 1 -0.5 0.5 20.99000 3.5 + 3 4.5 - 1 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1 0.5 1.5 2.00000 13.5 - 40 12.5 + 1 24357.7270 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 2.00000 13.5 + 40 12.5 - 1 24357.8740 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 2.00000 13.5 - 41 12.5 + 2 24326.4940 3 0 -2 0.5 -1.5 1 0 1 0.5 1.5 2.00000 13.5 + 41 12.5 - 2 24325.1050 3 0 2 -0.5 1.5 1 0 -1 -0.5 -1.5 2.00000 13.5 - 42 12.5 + 3 24002.6760 3 1 -2 -0.5 -2.5 1 1 1 -0.5 0.5 2.00000 13.5 + 42 12.5 - 3 24002.7990 3 1 2 0.5 2.5 1 1 -1 0.5 -0.5 2.00000 13.5 - 43 12.5 + 4 23962.7510 3 1 -2 0.5 -1.5 1 1 1 0.5 1.5 2.00000 13.5 + 43 12.5 - 4 23961.4160 3 1 2 -0.5 1.5 1 1 -1 -0.5 -1.5 2.00000 13.5 + 40 13.5 - 1 24167.8690 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 2.00000 13.5 - 40 13.5 + 1 24168.1650 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 2.00000 13.5 + 41 13.5 - 2 24125.1090 3 0 2 -0.5 1.5 1 0 -1 -0.5 -1.5 2.00000 13.5 - 41 13.5 + 2 24123.4730 3 0 -2 0.5 -1.5 1 0 1 0.5 1.5 2.00000 13.5 + 40 13.5 - 2 23928.8780 3 0 2 0.5 2.5 1 0 -1 -0.5 -1.5 2.00000 13.5 - 40 13.5 + 2 23927.2440 3 0 -2 -0.5 -2.5 1 0 1 0.5 1.5 2.00000 13.5 + 42 13.5 - 3 23818.3430 3 1 2 0.5 2.5 1 1 -1 0.5 -0.5 2.00000 13.5 - 42 13.5 + 3 23818.6210 3 1 -2 -0.5 -2.5 1 1 1 -0.5 0.5 2.00000 13.5 + 43 13.5 - 4 23767.3700 3 1 2 -0.5 1.5 1 1 -1 -0.5 -1.5 2.00000 13.5 - 43 13.5 + 4 23765.8090 3 1 -2 0.5 -1.5 1 1 1 0.5 1.5 2.00000 13.5 - 40 14.5 + 1 23964.2010 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 2.00000 13.5 + 40 14.5 - 1 23964.6710 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 2.00000 13.5 - 41 14.5 + 2 23909.8030 3 0 -2 0.5 -1.5 1 0 1 0.5 1.5 2.00000 13.5 + 41 14.5 - 2 23907.9150 3 0 2 -0.5 1.5 1 0 -1 -0.5 -1.5 2.00000 13.5 - 42 14.5 + 3 23620.6440 3 1 -2 -0.5 -2.5 1 1 1 -0.5 0.5 1.00000 13.5 + 42 14.5 - 3 23621.0830 3 1 2 0.5 2.5 1 1 -1 0.5 -0.5 1.00000 13.5 - 43 14.5 + 4 23558.4960 3 1 -2 0.5 -1.5 1 1 1 0.5 1.5 1.00000 13.5 + 43 14.5 - 4 23556.7020 3 1 2 -0.5 1.5 1 1 -1 -0.5 -1.5 1.00000 14.5 + 40 13.5 - 1 24366.1890 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 1.00000 14.5 - 40 13.5 + 1 24366.4880 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 1.00000 14.5 + 41 13.5 - 2 24336.6610 3 0 2 -0.5 1.5 1 0 -1 -0.5 -1.5 1.00000 14.5 - 41 13.5 + 2 24335.0250 3 0 -2 0.5 -1.5 1 0 1 0.5 1.5 1.00000 14.5 - 42 13.5 + 3 24004.0830 3 1 -2 -0.5 -2.5 1 1 1 -0.5 0.5 1.00000 14.5 + 43 13.5 - 4 23965.0050 3 1 2 -0.5 1.5 1 1 -1 -0.5 -1.5 1.00000 14.5 - 43 13.5 + 4 23963.4460 3 1 -2 0.5 -1.5 1 1 1 0.5 1.5 1.00000 14.5 - 40 14.5 + 1 24162.5320 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 1.00000 14.5 + 40 14.5 - 1 24162.9940 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 1.00000 14.5 - 41 14.5 + 2 24121.3570 3 0 -2 0.5 -1.5 1 0 1 0.5 1.5 0.90000 14.5 + 41 14.5 - 2 24119.4710 3 0 2 -0.5 1.5 1 0 -1 -0.5 -1.5 0.90000 14.5 - 42 14.5 + 3 23806.1160 3 1 -2 -0.5 -2.5 1 1 1 -0.5 0.5 0.90000 14.5 + 42 14.5 - 3 23806.5500 3 1 2 0.5 2.5 1 1 -1 0.5 -0.5 0.90000 14.5 - 43 14.5 + 4 23756.1390 3 1 -2 0.5 -1.5 1 1 1 0.5 1.5 0.90000 14.5 + 43 14.5 - 4 23754.3340 3 1 2 -0.5 1.5 1 1 -1 -0.5 -1.5 0.90000 14.5 + 40 15.5 - 1 23945.1750 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 0.90000 14.5 - 40 15.5 + 1 23945.8190 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 0.90000 14.5 + 41 15.5 - 2 23892.2960 3 0 2 -0.5 1.5 1 0 -1 -0.5 -1.5 1.90000 14.5 - 41 15.5 + 2 23890.1410 3 0 -2 0.5 -1.5 1 0 1 0.5 1.5 1.90000 14.5 + 42 15.5 - 3 23595.1400 3 1 2 0.5 2.5 1 1 -1 0.5 -0.5 1.90000 14.5 - 42 15.5 + 3 23595.7550 3 1 -2 -0.5 -2.5 1 1 1 -0.5 0.5 1.90000 14.5 + 43 15.5 - 4 23533.9340 3 1 2 -0.5 1.5 1 1 -1 -0.5 -1.5 1.90000 14.5 - 43 15.5 + 4 23531.8750 3 1 -2 0.5 -1.5 1 1 1 0.5 1.5 1.90000 15.5 - 40 14.5 + 1 24374.1140 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 1.90000 15.5 + 40 14.5 - 1 24374.5640 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 1.90000 15.5 + 41 14.5 - 2 24344.0760 3 0 2 -0.5 1.5 1 0 -1 -0.5 -1.5 1.90000 15.5 + 40 15.5 - 1 24156.7540 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 1.90000 15.5 - 40 15.5 + 1 24157.3990 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 1.90000 15.5 - 41 15.5 + 2 24114.7540 3 0 -2 0.5 -1.5 1 0 1 0.5 1.5 0.00000 15.5 + 42 15.5 - 3 23792.7980 3 1 2 0.5 2.5 1 1 -1 0.5 -0.5 1.90000 15.5 + 43 15.5 - 4 23743.5180 3 1 2 -0.5 1.5 1 1 -1 -0.5 -1.5 1.90000 15.5 - 43 15.5 + 4 23741.4580 3 1 -2 0.5 -1.5 1 1 1 0.5 1.5 0.00000 15.5 - 40 16.5 + 1 23925.8350 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 0.90000 15.5 + 40 16.5 - 1 23926.6640 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 0.90000 15.5 + 41 16.5 - 2 23871.8230 3 0 2 -0.5 1.5 1 0 -1 -0.5 -1.5 0.90000 15.5 - 42 16.5 + 2 23568.6700 3 1 -2 -0.5 -2.5 1 1 1 -0.5 0.5 0.00000 16.5 + 40 15.5 - 1 24381.3860 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 0.80000 16.5 - 40 15.5 + 1 24382.0260 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 0.80000 16.5 - 40 16.5 + 1 24150.4660 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 0.80000 16.5 + 40 16.5 - 1 24151.3110 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 0.80000 16.5 - 41 16.5 + 2 23778.2870 3 1 -2 -0.5 -2.5 1 1 1 -0.5 0.5 0.80000 16.5 + 41 16.5 - 3 23779.0910 3 1 2 0.5 2.5 1 1 -1 0.5 -0.5 0.80000 16.5 + 40 17.5 - 1 23906.1120 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 0.80000 16.5 + 41 17.5 - 2 23541.1510 3 1 2 0.5 2.5 1 1 -1 0.5 -0.5 0.80000 17.5 - 40 16.5 + 1 24387.9500 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 0.80000 17.5 - 40 17.5 + 1 24144.6540 3 0 -2 -0.5 -2.5 1 0 1 -0.5 0.5 0.80000 18.5 + 1 17.5 - 1 24393.7140 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 0.50000 18.5 + 1 18.5 - 1 24137.3470 3 0 2 0.5 2.5 1 0 -1 0.5 -0.5 0.60000 0.5 1 1 0.5 + 1 0.00000 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 0.5 -1 1 0.5 + 1 0.10003 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 1.5 1 1 0.5 + 1 21.03763 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 1.5 1 2 0.5 + 1 151.55917 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 91.00 1.5 -1 1 0.5 + 1 20.84568 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 1.5 -1 2 0.5 + 1 151.55153 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 91.00 2.5 1 1 0.5 + 1 55.66712 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 2.5 1 2 0.5 + 1 190.54154 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 91.00 2.5 -1 1 0.5 + 1 55.93680 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 2.5 -1 2 0.5 + 1 190.57097 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 91.00 3.5 1 1 0.5 + 1 104.84637 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 3.5 1 2 0.5 + 1 245.04925 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 91.00 3.5 -1 2 0.5 + 1 104.51826 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 3.5 -1 1 0.5 + 1 244.97920 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 91.00 4.5 1 2 0.5 + 1 167.45540 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 4.5 1 1 0.5 + 1 314.74105 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 91.00 4.5 -1 2 0.5 + 1 167.81970 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 91.00 4.5 -1 1 0.5 + 1 314.87335 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 91.00 5.5 1 2 0.5 + 1 244.90445 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 81.00 5.5 1 1 0.5 + 1 399.90925 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 81.00 5.5 -1 2 0.5 + 1 244.52745 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 81.00 5.5 -1 1 0.5 + 1 399.69185 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 81.00 6.5 1 2 0.5 + 1 335.76925 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 81.00 6.5 1 1 0.5 + 1 499.69140 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 81.00 6.5 -1 2 0.5 + 1 336.13535 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 81.00 6.5 -1 1 0.5 + 1 500.01670 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 81.00 7.5 1 2 0.5 + 1 441.52980 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 71.00 7.5 1 1 0.5 + 1 615.05415 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 71.00 7.5 -1 2 0.5 + 1 441.19755 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 71.00 7.5 -1 1 0.5 + 1 614.59875 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 71.00 8.5 1 2 0.5 + 1 560.81000 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 71.00 8.5 1 1 0.5 + 1 744.27355 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 71.00 8.5 -1 2 0.5 + 1 561.08630 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 71.00 8.5 -1 1 0.5 + 1 744.88000 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 71.00 9.5 1 2 0.5 + 1 694.78395 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 66.00 9.5 1 1 0.5 + 1 889.35335 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 66.00 9.5 -1 2 0.5 + 1 694.58470 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 61.00 9.5 -1 1 0.5 + 1 888.57610 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 61.00 10.5 1 2 0.5 + 1 842.48150 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 61.00 10.5 1 1 0.5 + 1 1047.36650 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 61.00 10.5 -1 2 0.5 + 1 842.58385 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 51.00 10.5 -1 1 0.5 + 1 1048.33325 1 0 1 0.5 1.5 1 0 1 -0.5 0.5 51.00 11.5 1 2 0.5 + 1 1004.42990 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 4.5 11.5 -1 2 0.5 + 1 1004.44325 1 0 1 0.5 0.5 1 0 1 -0.5 0.5 4.5 end INTENSITY absorption thresh_intes 1e-50 thresh_line 1e-50 thresh_dipole 1e-8 temperature 2000.0 qstat 1000.0 nspin 0.0 0.5 selection (rules) 1 1 linelist SiH_f289_decay_11441_20_scaled J, 0.5, 82.5 freq-window -0.0001, 32000.0 energy low -0.001, 32000.0, upper -0.0001, 32000.0 END (awc5z ) (BEST ) (FF dipole Lorenzo) dipole 1 1 name "" lambda 1 1 mult 2 2 factor 1.0 type polynom_decay_24 values RE 1.52020000000000E+00 BETA 2.16000000000000E-01 GAMMA 5.97958015044769E-02 fit P 1.00000000000000E+00 B0 9.70036013435461E-02 fit B1 -2.37663478298425E+00 fit B2 -1.36174334907267E+00 fit B3 1.14661209693195E-01 fit B4 1.37153046484714E-01 fit B5 2.43634322691060E-01 fit B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 BINF 0.00000000000000E+00 end ( -I -i 2) (scaled by SQRT(1.322355E+00)) dipole-x 1 3 name "X 2Pi|DM| A2Delta" lambda 1 2 mult 2 2 type polynom_decay_24 -I 2I factor -1.0 values RE 1.52020000000000E+00 BETA 1.10000000000000E-01 GAMMA 1.00000000000000E-03 P 7.00000000000000E+00 B0 0.48571123454 fit B1 0.50135355475 fit B2 0.71900556847 fit B3 0.11818883858 fit B4 -2.26863061051 fit B5 -2.24195253519 fit B4 2.37298689572 fit B5 0.00000000000000E+00 B6 0.00000000000000E+00 BINF 0.00000000000000E+00 end abinitio poten 1 name "X 2Pi" type grid lambda 1 mult 2 fit_factor 1e-15 N 35 values 1.60 96719.8138776 1.00 1.70 73751.9079846 1.00 1.80 55675.2344921 1.00 1.90 41479.9828986 1.00 2.00 30369.6906125 1.00 2.10 21728.7366073 1.00 2.20 15087.6552271 1.00 2.30 10074.3308699 1.00 2.40 6376.8569407 1.00 2.50 3734.0919144 1.00 2.60 1932.9861896 1.00 2.70 800.9112679 1.00 2.80 196.0589135 1.00 2.90 1.0000000 1.00 3.00 114.1028131 1.00 3.10 458.7345628 1.00 3.20 972.3505209 1.00 3.30 1608.8845604 1.00 3.40 2334.1657933 1.00 3.50 3122.5709525 1.00 3.60 3954.4375802 1.00 3.70 4814.2276769 1.00 3.80 5689.2802961 1.00 3.90 6568.9946709 1.00 4.00 7444.3268747 1.00 4.10 8307.5034818 1.00 4.20 9151.8662132 1.00 4.30 9971.7809129 1.00 4.40 10762.5639628 1.00 4.50 11520.4036462 1.00 4.60 12242.2742391 1.00 4.70 12925.8498001 1.00 4.80 13569.4273016 1.00 4.90 14171.8647619 1.00 5.00 14732.5352504 1.00 5.10 15251.2941380 1.00 5.20 15728.4542271 1.00 5.30 16164.7643752 1.00 5.40 16561.3832007 1.00 5.50 16919.8465477 1.00 5.60 17242.0229016 1.00 5.70 17530.0570745 1.00 5.80 17786.3035655 1.00 5.90 18013.2537685 1.00 6.00 18213.4613114 1.00 6.10 18389.4724373 1.00 6.20 18543.7652384 1.00 6.30 18678.7009108 1.00 6.40 18796.4886380 1.00 6.50 18899.1634589 1.00 6.60 18988.5755016 1.00 6.70 19066.3886196 1.00 6.80 19134.0857154 1.00 6.90 19192.9788408 1.00 7.00 19244.2220002 1.00 7.10 19288.8252566 1.00 7.20 19327.6693000 1.00 7.30 19361.5195020 1.00 7.40 19391.0392890 1.00 7.50 19416.8023979 1.00 7.60 19439.3042508 1.00 7.70 19458.9719990 1.00 7.80 19476.1735977 1.00 7.90 19491.2260628 1.00 8.00 19504.4024121 1.00 end abinitio poten 2 name "A 4Sigma" type grid lambda 0 mult 4 fit_factor 1e-16 N 35 values 1.60 101160.1341680 1.00 1.70 78802.9073570 0.02 1.80 61299.7772352 0.04 1.90 47669.0329479 0.06 2.00 37129.3291009 0.08 2.10 29060.9667247 0.20 2.20 22971.0528265 0.40 2.30 18462.4538369 0.60 2.40 15212.0661864 80.80 2.50 12957.4218108 81.00 2.60 11485.4146631 81.00 2.70 10622.2698893 81.90 2.80 10226.2567584 81.90 2.90 10183.1780127 81.90 3.00 10402.9586801 80.90 3.10 10815.4599125 80.80 3.20 11365.4926466 80.80 3.30 12008.4563067 80.80 3.40 12707.4253927 80.80 3.50 13431.4625841 80.80 3.60 14154.6834619 80.80 3.70 14855.7683672 80.80 3.80 15517.7623051 80.70 3.90 16128.0304316 80.70 4.00 16678.2263286 80.70 4.10 17164.1231249 0.70 4.20 17585.2030252 0.60 4.30 17943.9950326 0.65 4.40 18245.2437392 0.50 4.50 18495.0444015 0.50 4.60 18700.0725026 0.50 4.70 18866.9861032 0.50 4.80 19002.0234406 0.50 4.90 19110.7750981 0.50 5.00 19198.0905566 0.50 5.10 19268.0754551 0.50 5.20 19324.1428584 0.50 5.30 19369.0913735 0.50 5.40 19405.1919995 0.50 5.50 19434.2729095 0.50 5.60 19457.7966469 0.50 5.70 19476.9271996 0.40 5.80 19492.5868097 0.40 5.90 19505.5032294 0.40 6.00 19516.2485848 0.40 6.10 19525.2710530 0.40 6.20 19532.9206106 0.40 6.30 19539.4698397 0.30 6.40 19545.1307441 0.30 6.50 19550.0680890 0.30 6.60 19554.4101419 0.30 6.70 19558.2569045 0.30 6.80 19561.6869047 0.30 6.90 19564.7620805 0.30 7.00 19567.5318361 0.30 7.10 19570.0359679 0.30 7.20 19572.3069739 0.20 7.30 19574.3716747 0.20 7.40 19576.2525620 0.20 7.50 19577.9686367 0.20 7.60 19579.5362165 0.20 7.70 19580.9693307 0.20 7.80 19582.2801564 0.20 7.90 19583.4793774 0.20 8.00 19584.5762993 0.20 end abinitio poten 3 name "A 2Sigma" type grid lambda 2 mult 2 fit_factor 0 values 1.60 101160.1341680 1.00 1.70 78802.9073570 0.02 1.80 61299.7772352 0.04 1.90 47669.0329479 0.06 2.00 37129.3291009 0.08 2.10 29060.9667247 0.20 2.20 22971.0528265 0.40 2.30 18462.4538369 0.60 2.40 15212.0661864 80.80 2.50 12957.4218108 81.00 2.60 11485.4146631 81.00 2.70 10622.2698893 81.90 2.80 10226.2567584 81.90 2.90 10183.1780127 81.90 3.00 10402.9586801 80.90 3.10 10815.4599125 80.80 3.20 11365.4926466 80.80 3.30 12008.4563067 80.80 3.40 12707.4253927 80.80 3.50 13431.4625841 80.80 3.60 14154.6834619 80.80 3.70 14855.7683672 80.80 3.80 15517.7623051 80.70 3.90 16128.0304316 80.70 4.00 16678.2263286 80.70 4.10 17164.1231249 0.70 4.20 17585.2030252 0.60 4.30 17943.9950326 0.65 4.40 18245.2437392 0.50 4.50 18495.0444015 0.50 4.60 18700.0725026 0.50 4.70 18866.9861032 0.50 4.80 19002.0234406 0.50 4.90 19110.7750981 0.50 5.00 19198.0905566 0.50 5.10 19268.0754551 0.50 5.20 19324.1428584 0.50 5.30 19369.0913735 0.50 5.40 19405.1919995 0.50 5.50 19434.2729095 0.50 5.60 19457.7966469 0.50 5.70 19476.9271996 0.40 5.80 19492.5868097 0.40 5.90 19505.5032294 0.40 6.00 19516.2485848 0.40 6.10 19525.2710530 0.40 6.20 19532.9206106 0.40 6.30 19539.4698397 0.30 6.40 19545.1307441 0.30 6.50 19550.0680890 0.30 6.60 19554.4101419 0.30 6.70 19558.2569045 0.30 6.80 19561.6869047 0.30 6.90 19564.7620805 0.30 7.00 19567.5318361 0.30 7.10 19570.0359679 0.30 7.20 19572.3069739 0.20 7.30 19574.3716747 0.20 7.40 19576.2525620 0.20 7.50 19577.9686367 0.20 7.60 19579.5362165 0.20 7.70 19580.9693307 0.20 7.80 19582.2801564 0.20 7.90 19583.4793774 0.20 8.00 19584.5762993 0.20 end abinitio poten 4 name "B 2Sigma" type grid lambda 0 mult 2 fit_factor 0 values 1.60 101160.1341680 0.00 1.70 78802.9073570 0.02 1.80 61299.7772352 0.04 1.90 47669.0329479 0.06 2.00 37129.3291009 0.08 2.10 29060.9667247 0.20 2.20 22971.0528265 0.40 2.30 18462.4538369 0.60 2.40 15212.0661864 80.80 2.50 12957.4218108 81.00 2.60 11485.4146631 81.00 2.70 10622.2698893 81.90 2.80 10226.2567584 81.90 2.90 10183.1780127 81.90 3.00 10402.9586801 80.90 3.10 10815.4599125 80.80 3.20 11365.4926466 80.80 3.30 12008.4563067 80.80 3.40 12707.4253927 80.80 3.50 13431.4625841 80.80 3.60 14154.6834619 80.80 3.70 14855.7683672 80.80 3.80 15517.7623051 80.70 3.90 16128.0304316 80.70 4.00 16678.2263286 80.70 4.10 17164.1231249 0.70 4.20 17585.2030252 0.60 4.30 17943.9950326 0.65 4.40 18245.2437392 0.50 4.50 18495.0444015 0.50 4.60 18700.0725026 0.50 4.70 18866.9861032 0.50 4.80 19002.0234406 0.50 4.90 19110.7750981 0.50 5.00 19198.0905566 0.50 5.10 19268.0754551 0.50 5.20 19324.1428584 0.50 5.30 19369.0913735 0.50 5.40 19405.1919995 0.50 5.50 19434.2729095 0.50 5.60 19457.7966469 0.50 5.70 19476.9271996 0.40 5.80 19492.5868097 0.40 5.90 19505.5032294 0.40 6.00 19516.2485848 0.40 6.10 19525.2710530 0.40 6.20 19532.9206106 0.40 6.30 19539.4698397 0.30 6.40 19545.1307441 0.30 6.50 19550.0680890 0.30 6.60 19554.4101419 0.30 6.70 19558.2569045 0.30 6.80 19561.6869047 0.30 6.90 19564.7620805 0.30 7.00 19567.5318361 0.30 7.10 19570.0359679 0.30 7.20 19572.3069739 0.20 7.30 19574.3716747 0.20 7.40 19576.2525620 0.20 7.50 19577.9686367 0.20 7.60 19579.5362165 0.20 7.70 19580.9693307 0.20 7.80 19582.2801564 0.20 7.90 19583.4793774 0.20 8.00 19584.5762993 0.20 end abinitio spin-orbit 1 1 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 type grid factor 1.0 (0, 1 or i) fit_factor 1e-5 values 0.700 62.10183470 1.00 0.800 62.10183470 1.00 0.900 62.10183470 1.00 1.000 62.10183470 1.00 1.100 62.10183470 1.00 1.200 62.10183470 1.00 1.300 62.10183470 1.00 1.400 62.07523102 1.00 1.500 62.08688922 1.00 1.510 62.08873735 1.00 1.520 62.09057926 1.00 1.530 62.09238765 1.00 1.540 62.09413823 1.00 1.550 62.09580924 1.00 1.560 62.09738164 1.00 1.570 62.09883963 1.00 1.580 62.10017066 1.00 1.600 62.10241430 1.00 1.620 62.10406307 1.00 1.650 62.10540333 1.00 1.700 62.10484250 1.00 1.750 62.10136291 1.00 1.800 62.09545778 1.00 1.850 62.08706138 1.00 1.900 62.07541447 1.00 1.950 62.05909330 1.00 2.000 62.03609148 1.00 2.050 62.00390776 1.00 2.100 61.95959708 1.00 2.150 61.89979002 1.00 2.200 61.82071021 1.00 2.250 61.71816221 1.00 2.300 61.58759520 1.00 2.350 61.42418061 1.00 2.400 61.22295603 1.00 2.450 60.97901204 1.00 2.500 60.68772177 1.00 2.550 60.34500601 1.00 2.600 59.94762327 1.00 2.650 59.49346874 1.00 2.700 58.98186017 1.00 2.750 58.41378011 1.00 2.800 57.79203466 1.00 2.900 56.40804047 1.00 2.950 55.66024926 1.00 3.000 54.88710154 1.00 3.100 53.30446695 1.00 3.200 51.73869632 1.00 3.300 50.25747132 1.00 3.400 48.90886876 1.00 3.500 47.71938687 1.00 3.600 46.69692675 1.00 3.700 45.83596161 1.00 3.800 45.12276075 1.00 3.900 44.53959691 1.00 4.000 44.06767433 1.00 4.100 43.68893408 1.00 4.200 43.38701088 1.00 4.300 43.14764064 1.00 4.400 42.95871937 1.00 4.500 42.81017286 1.00 4.600 42.69373726 1.00 4.700 42.60270924 1.00 4.800 42.53169886 1.00 4.900 42.47640343 1.00 5.000 42.43340830 1.00 5.200 42.37410924 1.00 5.400 42.33846128 1.00 5.600 42.31708505 1.00 5.800 42.30429566 1.00 6.000 42.29666355 1.00 6.200 42.29212244 1.00 6.500 42.28852558 1.00 6.700 42.28729465 1.00 7.000 42.28630945 1.00 7.200 42.28595900 1.00 7.400 42.28573678 1.00 7.500 42.28565609 1.00 7.700 42.28553388 1.00 9.000 42.28519744 1.00 10.000 42.28508243 1.00 end abinitio spin-orbit-x 1 2 name "" spin 0.5 1.5 lambda 1 0 sigma -0.5 0.5 factor 1 (0, 1 or i) -I 0 type grid fit_factor 1e-5 values 0.700 -65.09334025 1.00 0.800 -58.63404817 1.00 0.900 -54.09699491 1.00 1.000 -50.80887690 1.00 1.100 -48.26745598 1.00 1.200 -46.12965322 1.00 1.300 -44.25384001 1.00 1.400 -42.53815937 1.00 1.500 -41.02830773 1.00 1.510 -40.89066918 1.00 1.520 -40.75572110 1.00 1.530 -40.62352877 1.00 1.540 -40.49415618 1.00 1.550 -40.36766344 1.00 1.560 -40.24410627 1.00 1.570 -40.12353657 1.00 1.580 -40.00600210 1.00 1.600 -39.78019483 1.00 1.620 -39.56694765 1.00 1.650 -39.27094931 1.00 1.700 -38.84128130 1.00 1.750 -38.48888442 1.00 1.800 -38.20835990 1.00 1.850 -37.99177889 1.00 1.900 -37.82913818 1.00 1.950 -37.70880805 1.00 2.000 -37.61810826 1.00 2.050 -37.54411021 1.00 2.100 -37.47452428 1.00 2.150 -37.39863310 1.00 2.200 -37.30793242 1.00 2.250 -37.19637503 1.00 2.300 -37.06022752 1.00 2.350 -36.89756533 1.00 2.400 -36.70768424 1.00 2.450 -36.49054495 1.00 2.500 -36.24638527 1.00 2.550 -35.97553097 1.00 2.600 -35.67838205 1.00 2.650 -35.35552006 1.00 2.700 -35.00787634 1.00 2.750 -34.63690415 1.00 2.800 -34.24470996 1.00 2.900 -33.40865171 1.00 2.950 -32.97243027 1.00 3.000 -32.53000094 1.00 3.100 -31.64553052 1.00 3.200 -30.79175825 1.00 3.300 -29.99870632 1.00 3.400 -29.28640212 1.00 3.500 -28.66449314 1.00 3.600 -28.13400791 1.00 3.700 -27.68996150 1.00 3.800 -27.32386464 1.00 3.900 -27.02569075 1.00 4.000 -26.78521578 1.00 4.100 -26.59282441 1.00 4.200 -26.43991592 1.00 4.300 -26.31905921 1.00 4.400 -26.22398696 1.00 4.500 -26.14950560 1.00 4.600 -26.09136837 1.00 4.700 -26.04613789 1.00 4.800 -26.01105394 1.00 4.900 -25.98391429 1.00 5.000 -25.96297134 1.00 5.200 -25.93444865 1.00 5.400 -25.91763391 1.00 5.600 -25.90774183 1.00 5.800 -25.90190434 1.00 6.000 -25.89843135 1.00 6.200 -25.89634203 1.00 6.500 -25.89463921 1.00 6.700 -25.89403913 1.00 7.000 -25.89356764 1.00 7.200 -25.89342139 1.00 7.400 -25.89335267 1.00 7.500 -25.89333760 1.00 7.700 -25.89333261 1.00 9.000 -25.89354055 1.00 10.000 -25.89369874 1.00 end abinitio spin-orbit-x 1 3 name "" spin 0.5 0.5 lambda 1 2 sigma -0.5 0.5 type BOBLEROY -I 2i factor i (0, 1 or i) type grid fit_factor 1e-5 values 0.70 31.802791027315 0.01 0.80 28.592008546254 0.01 0.90 26.221205797574 0.01 1.00 24.488868001785 0.01 1.10 23.136670048596 0.01 1.20 21.227787412951 0.01 1.30 19.653610673462 0.02 1.40 18.556774361019 0.03 1.50 17.861510659122 0.07 1.51 17.816341709623 0.08 1.52 17.775694374089 0.09 1.53 17.739551454753 0.11 1.54 17.707882683723 0.14 1.55 17.680643978673 0.20 1.56 17.657778029524 0.33 1.57 17.639215656920 1.00 1.58 17.624876882406 1.00 1.60 17.608497100954 0.20 1.62 17.607814625546 0.11 1.65 17.634187675510 0.07 1.70 17.743006538916 0.04 1.75 17.920189090868 0.03 1.80 18.153341744235 0.02 1.85 18.433302428873 0.02 1.90 18.753964436517 0.02 1.95 19.111692549833 0.01 2.00 19.504671302315 0.01 2.05 19.932328204214 0.01 2.10 20.394860455082 0.01 2.15 20.892859416117 0.01 2.20 21.427018524996 0.01 2.25 21.997898791280 0.01 2.30 22.605751382011 0.01 2.35 23.250360115613 0.01 2.40 23.930923508341 0.01 2.45 24.645947856328 0.01 2.50 25.393161766368 0.01 2.55 26.169449015108 0.01 2.60 26.970812418380 0.00 2.65 27.792378489480 0.00 2.70 28.628453531670 0.00 2.75 29.472638393686 0.00 2.80 30.318010133778 0.00 2.90 31.983448436783 0.00 2.95 32.789345766350 0.00 3.00 33.568668901547 0.00 3.10 35.026305319653 0.00 3.20 36.324238022100 0.00 3.30 37.447736397413 0.00 3.40 38.397433522102 0.00 3.50 39.184952266438 0.00 3.60 39.828178001887 0.00 3.70 40.347408725927 0.00 3.80 40.762761987530 0.00 3.90 41.092703385675 0.00 4.00 41.353383097412 0.00 4.10 41.558476242935 0.00 4.20 41.719309799465 0.00 4.30 41.845114602463 0.00 4.40 41.943326148839 0.00 4.50 42.019881692947 0.00 4.60 42.079490195880 0.00 4.70 42.125866212733 0.00 4.80 42.161927085709 0.00 4.90 42.189955782144 0.00 5.00 42.211733547659 0.00 5.20 42.241773126754 0.00 5.40 42.259824107973 0.00 5.60 42.270580438708 0.00 5.80 42.276889249169 0.00 6.00 42.280496010428 0.00 6.20 42.282483221821 0.00 6.50 42.283828678545 0.00 6.70 42.284178012760 0.00 7.00 42.284367838832 0.00 7.20 42.284406156997 0.00 7.40 42.284423268104 0.00 7.50 42.284429474214 0.00 7.70 42.284441781367 0.00 9.00 42.284564531474 0.00 10.00 42.284664891210 0.00 end abinitio spin-orbit-x 1 4 name "" spin 0.5 0.5 lambda 1 0 sigma -0.5 0.5 -I 0 factor -1 (0, 1 or i) type grid fit_factor 1e-5 values 0.70 50.068622000000 0.01 0.80 45.002903568584 0.01 0.90 41.422868089185 0.01 1.00 38.854279143564 0.01 1.10 36.890578809286 0.01 1.20 34.783322528341 0.01 1.30 33.027485709895 0.02 1.40 31.662798269313 0.03 1.50 30.644197312260 0.07 1.51 30.563076988053 0.08 1.52 30.485820575510 0.09 1.53 30.412422985430 0.11 1.54 30.342869667488 0.14 1.55 30.277135131697 0.20 1.56 30.215183078167 0.33 1.57 30.156967674038 1.00 1.58 30.102434147576 1.00 1.60 30.004143337579 0.20 1.62 29.919700231754 0.11 1.65 29.817405549348 0.07 1.70 29.705060096089 0.04 1.75 29.653872108673 0.03 1.80 29.651376556769 0.02 1.85 29.687085718381 0.02 1.90 29.752953598971 0.02 1.95 29.843387244573 0.01 2.00 29.954978335499 0.01 2.05 30.086072005119 0.01 2.10 30.236228180365 0.01 2.15 30.405697121638 0.01 2.20 30.594940338372 0.01 2.25 30.804248948934 0.01 2.30 31.033498056203 0.01 2.35 31.281983342448 0.01 2.40 31.548369907654 0.01 2.45 31.830696366188 0.01 2.50 32.126428339867 0.01 2.55 32.432541322458 0.01 2.60 32.745625978844 0.00 2.65 33.062010525309 0.00 2.70 33.377896462608 0.00 2.75 33.689502565639 0.00 2.80 33.993213965479 0.00 2.90 34.564162714135 0.00 2.95 34.826195326189 0.00 3.00 35.070088634369 0.00 3.10 35.499626185201 0.00 3.20 35.850821846447 0.00 3.30 36.129117858510 0.00 3.40 36.344332835764 0.00 3.50 36.507832891173 0.00 3.60 36.630563614437 0.00 3.70 36.722022499825 0.00 3.80 36.789930975022 0.00 3.90 36.840309456491 0.00 4.00 36.877728231434 0.00 4.10 36.905598903834 0.00 4.20 36.926442680967 0.00 4.30 36.942112179953 0.00 4.40 36.953964871669 0.00 4.50 36.962994085708 0.00 4.60 36.969926480277 0.00 4.70 36.975293284437 0.00 4.80 36.979482612794 0.00 4.90 36.982777844070 0.00 5.00 36.985385887955 0.00 5.20 36.989105458079 0.00 5.40 36.991436897015 0.00 5.60 36.992835940953 0.00 5.80 36.993593800822 0.00 6.00 36.993920299772 0.00 6.20 36.993976737264 0.00 6.50 36.993813048127 0.00 6.70 36.993652480637 0.00 7.00 36.993436798748 0.00 7.20 36.993330553417 0.00 7.40 36.993254951356 0.00 7.50 36.993227009616 0.00 7.70 36.993186702889 0.00 9.00 36.993151312398 0.00 10.00 36.993191330719 0.00 end abinitio LxLy 1 3 name "" spin 0.5 0.5 lambda -1 -2 type grid factor 2.0 (0, 1 or i) fit_factor 1e-5 values 0.70 0.644300751051 0.01 0.80 0.628800343942 0.01 0.90 0.622438119655 0.01 1.00 0.620885971121 0.01 1.10 0.621728464193 0.01 1.20 0.629863067333 0.01 1.30 0.633712419673 0.02 1.40 0.634151890205 0.03 1.50 0.632186465127 0.07 1.51 0.631825339904 0.08 1.52 0.631429753890 0.09 1.53 0.630998566843 0.11 1.54 0.630530661228 0.14 1.55 0.630024946503 0.20 1.56 0.629480364981 0.33 1.57 0.628895899526 1.00 1.58 0.628270578409 1.00 1.60 0.626893708953 0.20 1.62 0.625342909190 0.11 1.65 0.622677679381 0.07 1.70 0.617292846438 0.04 1.75 0.610687662859 0.03 1.80 0.602843650810 0.02 1.85 0.593776647357 0.02 1.90 0.583537256234 0.02 1.95 0.572207669909 0.01 2.00 0.559894028558 0.01 2.05 0.546715221617 0.01 2.10 0.532791276083 0.01 2.15 0.518232792677 0.01 2.20 0.503133904606 0.01 2.25 0.487568700710 0.01 2.30 0.471591154927 0.01 2.35 0.455237482569 0.01 2.40 0.438530330462 0.01 2.45 0.421483990137 0.01 2.50 0.404110052194 0.01 2.55 0.386423092003 0.01 2.60 0.368445904525 0.00 2.65 0.350213921303 0.00 2.70 0.331778431590 0.00 2.75 0.313208322281 0.00 2.80 0.294589963804 0.00 2.90 0.257628590439 0.00 2.95 0.239520684658 0.00 3.00 0.221823965466 0.00 3.10 0.188123935733 0.00 3.20 0.157319596049 0.00 3.30 0.129927152662 0.00 3.40 0.106156623549 0.00 3.50 0.085952665012 0.00 3.60 0.069071399162 0.00 3.70 0.055160488054 0.00 3.80 0.043824175718 0.00 3.90 0.034668107412 0.00 4.00 0.027325996218 0.00 4.10 0.021472833958 0.00 4.20 0.016829018869 0.00 4.30 0.013159391349 0.00 4.40 0.010269367426 0.00 4.50 0.007999890980 0.00 4.60 0.006222172471 0.00 4.70 0.004832700571 0.00 4.80 0.003748775098 0.00 4.90 0.002904646296 0.00 5.00 0.002248256964 0.00 5.20 0.001343187641 0.00 5.40 0.000799772197 0.00 5.60 0.000474718727 0.00 5.80 0.000280918593 0.00 6.00 0.000165738446 0.00 6.20 0.000097505144 0.00 6.50 0.000043807011 0.00 6.70 0.000025652679 0.00 7.00 0.000011497573 0.00 7.20 0.000006747059 0.00 7.40 0.000003970807 0.00 7.50 0.000003050405 0.00 7.70 0.000001805684 0.00 9.00 0.000000047539 0.00 10.00 0.000000002099 0.00 end abinitio LxLy 4 1 name "" spin 0.5 0.5 lambda 0 -1 type grid factor -sqrt(2) (0, 1 or i) fit_factor 1e-5 values 0.70 -1.149077268793 0.01 0.80 -1.127729307065 0.01 0.90 -1.122467602865 0.01 1.00 -1.125152687865 0.01 1.10 -1.130156439809 0.01 1.20 -1.122402613461 0.01 1.30 -1.125148755198 0.02 1.40 -1.126371754453 0.03 1.50 -1.123090059020 0.07 1.51 -1.122499992385 0.08 1.52 -1.121861377870 0.09 1.53 -1.121174104485 0.11 1.54 -1.120438127747 0.14 1.55 -1.119653466690 0.20 1.56 -1.118820210587 0.33 1.57 -1.117938530654 1.00 1.58 -1.117008687552 1.00 1.60 -1.115005993697 0.20 1.62 -1.112815927443 0.11 1.65 -1.109191733670 0.07 1.70 -1.102311869642 0.04 1.75 -1.094520673677 0.03 1.80 -1.086013071578 0.02 1.85 -1.077008860670 0.02 1.90 -1.067737064887 0.02 1.95 -1.058422026801 0.01 2.00 -1.049272169135 0.01 2.05 -1.040471662790 0.01 2.10 -1.032175757563 0.01 2.15 -1.024508471074 0.01 2.20 -1.017562984308 0.01 2.25 -1.011403220206 0.01 2.30 -1.006066213601 0.01 2.35 -1.001564588719 0.01 2.40 -0.997889016437 0.01 2.45 -0.995010600339 0.01 2.50 -0.992883270399 0.01 2.55 -0.991446267311 0.01 2.60 -0.990626816725 0.00 2.65 -0.990343061850 0.00 2.70 -0.990507223389 0.00 2.75 -0.991028999693 0.00 2.80 -0.991819062789 0.00 2.90 -0.993871655549 0.00 2.95 -0.994989113344 0.00 3.00 -0.996088936797 0.00 3.10 -0.998074496312 0.00 3.20 -0.999624012897 0.00 3.30 -1.000690444602 0.00 3.40 -1.001326203330 0.00 3.50 -1.001627864785 0.00 3.60 -1.001697516659 0.00 3.70 -1.001622499755 0.00 3.80 -1.001468656578 0.00 3.90 -1.001281161189 0.00 4.00 -1.001088478503 0.00 4.10 -1.000906886024 0.00 4.20 -1.000744438673 0.00 4.30 -1.000604000585 0.00 4.40 -1.000485402362 0.00 4.50 -1.000386878685 0.00 4.60 -1.000305975975 0.00 4.70 -1.000240088761 0.00 4.80 -1.000186750099 0.00 4.90 -1.000143767831 0.00 5.00 -1.000109264973 0.00 5.20 -1.000059697722 0.00 5.40 -1.000028557046 0.00 5.60 -1.000009485976 0.00 5.80 -0.999998214084 0.00 6.00 -0.999991851668 0.00 6.20 -0.999988454807 0.00 6.50 -0.999986268558 0.00 6.70 -0.999985719912 0.00 7.00 -0.999985386296 0.00 7.20 -0.999985279416 0.00 7.40 -0.999985202325 0.00 7.50 -0.999985170105 0.00 7.70 -0.999985115713 0.00 9.00 -0.999984983228 0.00 10.00 -0.999984946913 0.00 end