(AlH Henry's EMO) atoms Al H molecule AlH (Total number of states taken into account) nstates 2 (Total angular momentum quantum - a value or an interval) jrot 0 1 2 - 30 (Defining the integration grid) grid npoints 501 (odd) range 0.5, 5.0 type 0 (nsub) re 1.7 end symmetry Cs(M) DIAGONALIZER SYEV enermax 28000 end CONTRACTION vib vmax 60 20 END poten 1 name "X1Sigma+" symmetry + type EMO lambda 0 units cm-1 mult 1 values v0 0.0 re 1.6457930682D+00 de 2.9390357402D+04 rref -1 Pb 4 Pu 4 NSphi 6 NLphi 6 b0 1.1779542174D+00 b1 -1.0140330691D-01 b2 1.4236856460D-02 b3 -2.0403433809D-02 b4 1.1637900660D-02 b5 -9.2938758647D-03 b6 1.7771101789D-02 end poten 2 name "A1Pi" lambda 1 mult 1 type COUPLED_EMO_REPULSIVE values V0 2.37503864856843e+04 fit ( 2.37512779848526e+04) RE 1.6483281182 ( 1.73436012667172e+00) DE 2.84148346146689E+04 RREF -1.00000000000000E+00 PB 4.00000000000000E+00 PU 4.00000000000000E+00 NSPHI 4.00000000000000E+00 NLPHI 4.00000000000000E+00 B0 2.33710099174412e+00 fit ( 2.34057128807870e+00) B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 NREP 1.10000000000000E+01 V0 2.55900000000000E+04 B1 0.00000000000000E+00 B2 0.00000000000000E+00 B3 0.00000000000000E+00 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 2.98032773475875e+05 fit ( 2.98032773545535e+05) B7 0.00000000000000E+00 B8 0.00000000000000E+00 B9 0.00000000000000E+00 B10 0.00000000000000E+00 V0 0.00000000000000E+00 BETA 2.00000000000000E-01 RE 2.20000000000000E+00 B0 9.83507743432739E+02 B1 0.00000000000000E+00 B2 0.00000000000000E+00 COMPON 1.00000000000000E+00 end Lx 1 2 name "A1Pi" type BOBLEROY lambda 0 1 sigma 0 0 units cm-1 factor i (0, 1 or i) 0 i values re 1.6465 rref -1 P 6 Nt 2 b0 2.89955038582610e-02 fit ( 1.32585205175596e-01) b1 0.0000000 b2 0.0000000 Binf 0.0000000 end bobrot 1 name "X 1Sigma+" symmetry + type BOBLEROY lambda 0 units cm-1 mult 1 N 8 values re 1.6457930682D+00 rref -1 P 4 Nt 2 b0 -1.8990016009D-03 b1 6.7096978040D-05 b2 8.9802255604D-04 Binf 0.000000 end bobrot 2 name "A1Pi" type BOBLEROY lambda 1 units cm-1 mult 1 values re 1.6457930682D+00 rref -1 P 4 Nt 2 b0 -1.48683840572371e-03 fit ( -1.89900160090000e+00) b1 7.55813676057231e-02 fit ( 6.70969780400000e+00) b2 -4.83996260028066e-01 fit ( 0.00000000000000e+00) Binf 0.000000 end lambda-q 2 name "A1Pi" type BOBLEROY lambda 1 sigma 0 0. units cm-1 mult 1 values re 1.65212217686276 rref -1 P 4 Nt 2 b0 0.0000000 b1 0.0000000 b2 0.0000000 Binf 0.0000000 end abinitio poten 2 name "A1Pi" type grid lambda 1 mult 1 units bohr cm-1 values 2.00 57723.446 2.05 53199.951 2.10 49183.373 2.15 45624.352 2.20 42478.141 2.25 39704.178 2.30 37265.704 2.35 35129.389 2.40 33265.015 2.45 31645.164 2.50 30244.957 2.55 29041.805 2.60 28015.182 2.65 27146.464 2.70 26418.695 2.75 25816.445 2.80 25325.694 2.85 24933.636 2.90 24628.597 2.95 24399.905 3.00 24237.820 3.05 24133.435 3.10 24078.614 3.15 24065.940 3.20 24088.662 3.25 24140.648 3.30 24216.364 3.35 24310.833 3.40 24419.589 3.45 24538.462 3.50 24663.013 3.55 24790.189 3.60 24918.835 3.65 25046.591 3.70 25171.200 3.75 25290.984 3.80 25404.668 3.85 25511.300 3.90 25610.199 3.95 25700.930 4.00 25783.259 4.05 25857.127 4.10 25922.627 4.15 25979.970 4.20 26029.471 4.25 26071.509 4.30 26106.529 4.35 26135.002 4.40 26157.433 4.45 26174.346 4.50 26186.227 4.55 26193.582 4.60 26196.893 4.65 26196.631 4.70 26193.239 4.75 26187.129 4.80 26178.695 4.85 26168.303 4.90 26156.284 4.95 26142.945 5.00 26128.564 5.05 26113.394 5.10 26097.660 5.15 26081.563 5.20 26065.279 5.25 26048.962 5.30 26032.743 5.35 26016.735 5.40 26001.034 5.45 25985.719 5.50 25970.851 5.55 25956.481 5.60 25942.645 5.65 25929.377 5.70 25916.691 5.75 25904.602 5.80 25893.114 5.85 25882.228 5.90 25871.939 5.95 25862.235 6.00 25853.109 6.05 25844.544 6.10 25836.525 6.15 25829.033 6.20 25822.050 6.25 25815.557 6.30 25809.532 6.35 25803.955 6.40 25798.809 6.45 25794.063 6.50 25789.706 6.55 25785.717 6.60 25782.071 6.65 25778.752 6.70 25775.742 6.75 25773.023 6.80 25770.575 6.85 25768.381 6.90 25766.427 6.95 25764.697 7.00 25763.173 7.05 25761.846 7.10 25760.697 7.15 25759.716 7.20 25758.890 7.25 25758.207 7.30 25757.655 7.35 25757.226 7.40 25756.911 7.45 25756.695 7.50 25756.572 7.55 25756.536 7.60 25756.576 7.65 25756.684 7.70 25756.858 7.75 25757.096 7.80 25757.387 7.85 25757.721 7.90 25758.093 7.95 25758.501 8.00 25758.942 end dipole 1 1 name "" spin 0.0 0.0 lambda 0 0 type polynom_decay_24 factor 1.0 values RE 1.64580000000000E+00 BETA 9.22299869853765E-02 GAMMA 1.43029318543136E-02 P 2.00000000000000E+00 B0 -1.58241522472031E-01 B1 -3.91995611473668E+00 B2 -3.05546323568469E+00 B3 -4.53823208378651E-01 B4 0.00000000000000E+00 B5 0.00000000000000E+00 B6 0.00000000000000E+00 BINF 0.00000000000000E+00 end dipole 1 2 name "" spin 0.0 0.0 lambda 0 1 type grid units bohr ea0 factor 1.07 (0, 1 or i) values 2.00 -1.0506415 2.05 -1.0473125 2.10 -1.0427355 2.15 -1.0369943 2.20 -1.0301585 2.25 -1.0222869 2.30 -1.0134310 2.35 -1.0036361 2.40 -0.9929440 2.45 -0.9813930 2.50 -0.9690191 2.55 -0.9558561 2.60 -0.9419357 2.65 -0.9272877 2.70 -0.9119406 2.75 -0.8959208 2.80 -0.8792540 2.85 -0.8619652 2.90 -0.8440793 2.95 -0.8256217 3.00 -0.8066193 3.05 -0.7871008 3.10 -0.7670974 3.15 -0.7466437 3.20 -0.7257778 3.25 -0.7045420 3.30 -0.6829830 3.35 -0.6611516 3.40 -0.6391030 3.45 -0.6168961 3.50 -0.5945934 3.55 -0.5722598 3.60 -0.5499623 3.65 -0.5277687 3.70 -0.5057466 3.75 -0.4839623 3.80 -0.4624800 3.85 -0.4413605 3.90 -0.4206604 3.95 -0.4004308 4.00 -0.3807175 4.05 -0.3615601 4.10 -0.3429914 4.15 -0.3250380 4.20 -0.3077194 4.25 -0.2910492 4.30 -0.2750348 4.35 -0.2596781 4.40 -0.2449763 4.45 -0.2309220 4.50 -0.2175044 4.55 -0.2047097 4.60 -0.1925214 4.65 -0.1809212 4.70 -0.1698898 4.75 -0.1594066 4.80 -0.1494507 4.85 -0.1400010 4.90 -0.1310362 4.95 -0.1225357 5.00 -0.1144789 5.05 -0.1068460 5.10 -0.0996178 5.15 -0.0927758 5.20 -0.0863022 5.25 -0.0801796 5.30 -0.0743922 5.35 -0.0689242 5.40 -0.0637611 5.45 -0.0588880 5.50 -0.0542924 5.55 -0.0499602 5.60 -0.0458805 5.65 -0.0420408 5.70 -0.0384299 5.75 -0.0350374 5.80 -0.0318531 5.85 -0.0288674 5.90 -0.0260705 5.95 -0.0234536 6.00 -0.0210085 6.05 -0.0187263 6.10 -0.0165998 6.15 -0.0146202 6.20 -0.0127810 6.25 -0.0110747 6.30 -0.0094945 6.35 -0.0080337 6.40 -0.0066860 6.45 -0.0054449 6.50 -0.0043052 6.55 -0.0032602 6.60 -0.0023047 6.65 -0.0014336 6.70 -0.0006415 6.75 0.0000765 6.80 0.0007249 6.85 0.0013084 6.90 0.0018313 6.95 0.0022975 7.00 0.0027110 7.05 0.0030758 7.10 0.0033952 7.15 0.0036728 7.20 0.0039120 7.25 0.0041145 7.30 0.0042852 7.35 0.0044250 7.40 0.0045368 7.45 0.0046239 7.50 0.0046874 7.55 0.0047299 7.60 0.0047530 7.65 0.0047591 7.70 0.0047500 7.75 0.0047263 7.80 0.0046904 7.85 0.0046433 7.90 0.0045863 7.95 0.0045207 8.00 0.0044473 end (06: mophing of bobleoy-type is used for poten 2) (07: try EO for PEC2) (08: add b1 to poten 2) (08b: J = 0 - 40 for .en file so I can sort out running numbers) (08c: J = 0 - 2 fit, De, Re, V0 and B0) (09: J = 0 - 4, fit De, Re, V0 and b0) (10: J = 0 - 8) (11: J = 0 - 40, Find errors in experimental data) (12: experimenting with Orbital coupling functions) (13: fixing Marvel errors) (14: Fiting J = 0 - 20) (15: fit b1, J = 0-2) (52: fit Bobrot 2 parameters) (53: experimenting with vmax) (159: Pauls's X) FITTING off JLIST 0 - 22 (J values) itmax 15 fit_factor 1e5 lock 1000 fit_type DGELSS output AlH_169 robust 0.0001 energies (J parity NN energy ) (e-state v ilambda isigma omega weight) 0 1 1 0.0000 1 0 0 0 0 50.25 0 1 2 1625.0681 1 1 0 0 0 70.92 0 1 3 3194.2143 1 2 0 0 0 70.92 0 1 4 4708.8167 1 3 0 0 0 70.92 0 1 5 6170.1915 1 4 0 0 0 50.00 1 -1 1 12.5985 1 0 0 0 0 70.92 1 -1 2 1637.3027 1 1 0 0 0 101.01 1 -1 3 3206.0860 1 2 0 0 0 101.01 1 -1 4 4720.3395 1 3 0 0 0 100.00 1 -1 5 6181.3674 1 4 0 0 0 86.96 1 -1 6 7590.4043 1 5 0 0 0 50.25 1 -1 20 23482.9473 2 0 1 0 1 5.31 1 -1 21 24564.2529 2 1 1 0 1 3.29 1 1 20 23482.9292 2 0 1 0 1 3.37 1 1 21 24564.2448 2 1 1 0 1 3.38 2 -1 20 23506.9738 2 0 1 0 1 3.37 2 -1 21 24585.3436 2 1 1 0 1 3.40 2 1 1 37.7909 1 0 0 0 0 71.43 2 1 2 1661.7589 1 1 0 0 0 101.01 2 1 3 3229.8260 1 2 0 0 0 101.01 2 1 4 4743.3707 1 3 0 0 0 101.01 2 1 5 6203.7119 1 4 0 0 0 101.01 2 1 6 7612.0602 1 5 0 0 0 70.92 2 1 20 23507.0294 2 0 1 0 1 5.81 2 1 21 24585.3888 2 1 1 0 1 3.61 3 -1 1 75.5545 1 0 0 0 0 70.92 3 -1 2 1698.4249 1 1 0 0 0 101.01 3 -1 3 3265.4111 1 2 0 0 0 101.01 3 -1 4 4777.9011 1 3 0 0 0 101.01 3 -1 5 6237.2001 1 4 0 0 0 101.01 3 -1 6 7644.5308 1 5 0 0 0 70.92 3 -1 8 10307.6462 1 7 0 0 0 3.33 3 -1 20 23543.1042 2 0 1 0 1 6.70 3 -1 21 24617.0123 2 1 1 0 1 3.46 3 1 20 23543.0038 2 0 1 0 1 3.37 3 1 21 24616.9300 2 1 1 0 1 0.67 4 -1 20 23590.9722 2 0 1 0 1 3.37 4 -1 21 24658.9076 2 1 1 0 1 3.40 4 1 1 125.8676 1 0 0 0 0 71.43 4 1 2 1747.2703 1 1 0 0 0 101.01 4 1 3 3312.8211 1 2 0 0 0 101.01 4 1 4 4823.8998 1 3 0 0 0 101.01 4 1 5 6281.8172 1 4 0 0 0 101.01 4 1 6 7687.7943 1 5 0 0 0 70.92 4 1 7 9042.9401 1 6 0 0 0 4.71 4 1 8 10348.2575 1 7 0 0 0 4.71 4 1 20 23591.1355 2 0 1 0 1 6.70 4 1 21 24659.0450 2 1 1 0 1 4.73 5 -1 1 188.6914 1 0 0 0 0 71.43 5 -1 2 1808.2646 1 1 0 0 0 101.01 5 -1 3 3372.0188 1 2 0 0 0 101.01 5 -1 4 4881.3380 1 3 0 0 0 101.01 5 -1 5 6337.5290 1 4 0 0 0 101.01 5 -1 6 7741.8093 1 5 0 0 0 70.92 5 -1 7 9095.2945 1 6 0 0 0 4.71 5 -1 8 10398.9564 1 7 0 0 0 4.71 5 -1 20 23651.0625 2 0 1 0 1 6.70 5 -1 21 24711.3638 2 1 1 0 1 4.07 5 1 20 23650.8153 2 0 1 0 1 4.74 5 1 21 24711.1789 2 1 1 0 1 1.43 6 -1 20 23722.4602 2 0 1 0 1 4.74 6 -1 21 24773.5490 2 1 1 0 1 3.40 6 1 1 263.9856 1 0 0 0 0 71.43 6 1 2 1881.3621 1 1 0 0 0 101.01 6 1 3 3442.9645 1 2 0 0 0 101.01 6 1 4 4950.1724 1 3 0 0 0 101.01 6 1 5 6404.2929 1 4 0 0 0 101.01 6 1 6 7806.5405 1 5 0 0 0 70.92 6 1 7 9158.0198 1 6 0 0 0 5.77 6 1 8 10459.7303 1 7 0 0 0 4.71 6 1 20 23722.8034 2 0 1 0 1 5.81 6 1 21 24773.8284 2 1 1 0 1 4.81 7 -1 1 351.6954 1 0 0 0 0 70.92 7 -1 2 1966.5135 1 1 0 0 0 101.01 7 -1 3 3525.6063 1 2 0 0 0 101.01 7 -1 4 5030.3542 1 3 0 0 0 101.01 7 -1 5 6482.0606 1 4 0 0 0 101.01 7 -1 6 7881.9394 1 5 0 0 0 70.92 7 -1 7 9231.0961 1 6 0 0 0 5.77 7 -1 8 10530.5087 1 7 0 0 0 4.71 7 -1 9 11781.0268 1 8 0 0 0 3.33 7 -1 20 23806.2688 2 0 1 0 1 6.70 7 -1 21 24846.2307 2 1 1 0 1 3.51 7 1 20 23805.8135 2 0 1 0 1 4.74 7 1 21 24845.8564 2 1 1 0 1 3.40 8 -1 20 23900.7646 2 0 1 0 1 4.74 8 1 1 451.7620 1 0 0 0 0 71.43 8 1 2 2063.6576 1 1 0 0 0 101.01 8 1 3 3619.8865 1 2 0 0 0 101.01 8 1 4 5121.8251 1 3 0 0 0 101.01 8 1 5 6570.7763 1 4 0 0 0 101.01 8 1 6 7967.9488 1 5 0 0 0 70.92 8 1 7 9314.4456 1 6 0 0 0 5.77 8 1 8 10611.2433 1 7 0 0 0 4.71 8 1 9 11859.1911 1 8 0 0 0 3.33 8 1 20 23901.3449 2 0 1 0 1 6.70 9 -1 1 564.1145 1 0 0 0 0 71.43 9 -1 2 2172.7279 1 1 0 0 0 101.01 9 -1 3 3725.7373 1 2 0 0 0 101.01 9 -1 4 5224.5204 1 3 0 0 0 101.01 9 -1 5 6670.3746 1 4 0 0 0 101.01 9 -1 6 8064.5073 1 5 0 0 0 70.92 9 -1 7 9408.0093 1 6 0 0 0 5.77 9 -1 8 10701.8773 1 7 0 0 0 4.71 9 -1 9 11946.8666 1 8 0 0 0 3.33 9 -1 20 24007.9073 2 0 1 0 1 6.05 9 1 20 24007.1862 2 0 1 0 1 4.74 10 -1 20 24124.9289 2 0 1 0 1 1.83 10 1 1 688.6768 1 0 0 0 0 70.92 10 1 2 2293.6464 1 1 0 0 0 101.01 10 1 3 3843.0852 1 2 0 0 0 101.01 10 1 4 5338.3652 1 3 0 0 0 101.01 10 1 5 6780.7844 1 4 0 0 0 101.01 10 1 6 8171.5439 1 5 0 0 0 70.92 10 1 7 9511.7163 1 6 0 0 0 5.77 10 1 8 10802.3265 1 7 0 0 0 4.71 10 1 9 12044.1503 1 8 0 0 0 3.33 10 1 20 24125.8091 2 0 1 0 1 6.70 11 -1 1 825.3615 1 0 0 0 0 71.43 11 -1 2 2426.3306 1 1 0 0 0 101.01 11 -1 3 3971.8456 1 2 0 0 0 101.01 11 -1 4 5463.2800 1 3 0 0 0 101.01 11 -1 5 6901.9240 1 4 0 0 0 101.01 11 -1 6 8288.9786 1 5 0 0 0 70.92 11 -1 7 9625.5311 1 6 0 0 0 5.77 11 -1 8 10912.5395 1 7 0 0 0 4.71 11 -1 9 12150.7863 1 8 0 0 0 3.33 11 -1 20 24254.8860 2 0 1 0 1 5.31 11 1 20 24253.8434 2 0 1 0 1 3.92 12 -1 20 24393.7320 2 0 1 0 1 4.74 12 1 1 974.0760 1 0 0 0 0 71.43 12 1 2 2570.6863 1 1 0 0 0 101.01 12 1 3 4111.9297 1 2 0 0 0 101.01 12 1 4 5599.1737 1 3 0 0 0 101.01 12 1 5 7033.7087 1 4 0 0 0 101.01 12 1 6 8416.7262 1 5 0 0 0 70.92 12 1 7 9749.3074 1 6 0 0 0 5.77 12 1 8 11032.4044 1 7 0 0 0 4.71 12 1 9 12266.8391 1 8 0 0 0 3.33 12 1 20 24394.9471 2 0 1 0 1 5.81 13 -1 1 1134.7168 1 0 0 0 0 70.92 13 -1 2 2726.6148 1 1 0 0 0 101.01 13 -1 3 4263.2370 1 2 0 0 0 101.01 13 -1 4 5745.9512 1 3 0 0 0 101.01 13 -1 5 7176.0407 1 4 0 0 0 101.01 13 -1 6 8554.6942 1 5 0 0 0 50.51 13 -1 7 9882.9884 1 6 0 0 0 5.77 13 -1 8 11161.8579 1 7 0 0 0 4.71 13 -1 9 12392.0984 1 8 0 0 0 3.33 13 -1 20 24545.7882 2 0 1 0 1 6.70 13 1 20 24544.3858 2 0 1 0 1 4.74 14 -1 20 24705.5722 2 0 1 0 1 4.74 14 1 1 1307.1751 1 0 0 0 0 71.43 14 1 2 2894.0065 1 1 0 0 0 101.01 14 1 3 4425.6632 1 2 0 0 0 101.01 14 1 4 5903.5067 1 3 0 0 0 101.01 14 1 5 7328.8191 1 4 0 0 0 86.96 14 1 6 8702.7806 1 5 0 0 0 50.51 14 1 7 10026.4627 1 6 0 0 0 5.77 14 1 8 11300.7882 1 7 0 0 0 4.71 14 1 9 12526.5734 1 8 0 0 0 3.33 14 1 20 24707.1704 2 0 1 0 1 5.14 15 -1 1 1491.3317 1 0 0 0 0 70.92 15 -1 2 3072.7468 1 1 0 0 0 101.01 15 -1 3 4599.0929 1 2 0 0 0 101.01 15 -1 4 6071.7303 1 3 0 0 0 101.01 15 -1 5 7491.9327 1 4 0 0 0 86.96 15 -1 6 8860.8783 1 5 0 0 0 50.51 15 -1 7 10179.6267 1 6 0 0 0 4.71 15 -1 8 11449.0926 1 7 0 0 0 4.71 15 -1 9 12670.0477 1 8 0 0 0 3.33 15 -1 20 24878.8322 2 0 1 0 1 5.31 15 1 20 24877.0305 2 0 1 0 1 2.40 16 -1 20 25058.4519 2 0 1 0 1 3.37 16 1 1 1687.0620 1 0 0 0 0 70.92 16 1 2 3262.7114 1 1 0 0 0 101.01 16 1 3 4783.4060 1 2 0 0 0 101.01 16 1 4 6250.5013 1 3 0 0 0 101.01 16 1 5 7665.2673 1 4 0 0 0 86.96 16 1 6 9028.8706 1 5 0 0 0 50.51 16 1 7 10342.3608 1 6 0 0 0 5.77 16 1 8 11606.6683 1 7 0 0 0 3.33 16 1 9 12822.4177 1 8 0 0 0 0.10 16 1 20 25060.4772 2 0 1 0 1 6.70 17 -1 1 1894.2321 1 0 0 0 0 70.92 17 -1 2 3463.7700 1 1 0 0 0 101.01 17 -1 3 4978.4736 1 2 0 0 0 101.01 17 -1 4 6439.6939 1 3 0 0 0 101.01 17 -1 5 7848.6959 1 4 0 0 0 70.92 17 -1 6 9206.6401 1 5 0 0 0 50.51 17 -1 7 10514.5562 1 6 0 0 0 5.77 17 -1 8 11773.3686 1 7 0 0 0 3.33 17 -1 9 12983.8198 1 8 0 0 0 3.33 17 -1 20 25251.7663 2 0 1 0 1 3.11 17 1 20 25249.5459 2 0 1 0 1 2.40 18 1 1 2112.7018 1 0 0 0 0 70.92 18 1 2 3675.7845 1 1 0 0 0 101.01 18 1 3 5184.1602 1 2 0 0 0 101.01 18 1 4 6639.1760 1 3 0 0 0 86.96 18 1 5 8042.0891 1 4 0 0 0 70.92 18 1 6 9394.0533 1 5 0 0 0 50.51 18 1 7 10696.0935 1 6 0 0 0 5.77 18 1 8 11949.1091 1 7 0 0 0 3.33 18 1 9 13153.8182 1 8 0 0 0 3.33 19 -1 1 2342.3235 1 0 0 0 0 70.92 19 -1 2 3898.6095 1 1 0 0 0 101.01 19 -1 3 5400.3235 1 2 0 0 0 101.01 19 -1 4 6848.8065 1 3 0 0 0 70.92 19 -1 5 8245.3102 1 4 0 0 0 70.92 19 -1 6 9590.9777 1 5 0 0 0 50.51 19 -1 7 10886.8193 1 6 0 0 0 5.77 19 -1 8 12133.7403 1 7 0 0 0 3.33 19 -1 9 13332.4225 1 8 0 0 0 3.33 20 1 1 2582.9417 1 0 0 0 0 70.92 20 1 2 4132.0937 1 1 0 0 0 101.01 20 1 3 5626.8139 1 2 0 0 0 86.96 20 1 4 7068.4396 1 3 0 0 0 70.92 20 1 5 8458.2135 1 4 0 0 0 70.92 20 1 6 9797.2712 1 5 0 0 0 50.51 20 1 7 11086.6256 1 6 0 0 0 5.77 20 1 8 12327.1207 1 7 0 0 0 3.33 20 1 9 13519.4713 1 8 0 0 0 3.33 21 -1 1 2834.3956 1 0 0 0 0 70.92 21 -1 2 4376.0772 1 1 0 0 0 101.01 21 -1 3 5863.4759 1 2 0 0 0 86.96 21 -1 4 7297.9215 1 3 0 0 0 70.92 21 -1 5 8680.6500 1 4 0 0 0 70.92 21 -1 6 10012.7862 1 5 0 0 0 50.51 21 -1 7 11295.3265 1 6 0 0 0 4.71 21 -1 8 12529.1082 1 7 0 0 0 3.33 21 -1 9 13714.8256 1 8 0 0 0 3.33 22 1 1 3096.5156 1 0 0 0 0 70.92 22 1 2 4630.3958 1 1 0 0 0 101.01 22 1 3 6110.1464 1 2 0 0 0 70.92 22 1 4 7537.0933 1 3 0 0 0 70.92 22 1 5 8912.4621 1 4 0 0 0 50.51 22 1 6 10237.3664 1 5 0 0 0 50.51 22 1 7 11512.7860 1 6 0 0 0 4.71 22 1 8 12739.5512 1 7 0 0 0 3.33 22 1 9 13918.3335 1 8 0 0 0 3.33 23 -1 1 3369.1281 1 0 0 0 0 70.92 23 -1 2 4894.8763 1 1 0 0 0 86.96 23 -1 3 6366.6580 1 2 0 0 0 70.92 23 -1 4 7785.7887 1 3 0 0 0 70.92 23 -1 5 9153.4875 1 4 0 0 0 50.51 23 -1 6 10470.8388 1 5 0 0 0 5.77 23 -1 7 11738.8541 1 6 0 0 0 3.33 23 -1 8 12958.3064 1 7 0 0 0 3.33 23 -1 9 14129.8400 1 8 0 0 0 3.33 24 1 1 3652.0503 1 0 0 0 0 70.92 24 1 2 5169.3422 1 1 0 0 0 70.92 24 1 3 6632.8341 1 2 0 0 0 70.92 24 1 4 8043.8372 1 3 0 0 0 70.92 24 1 5 9403.5564 1 4 0 0 0 50.51 24 1 6 10713.0837 1 5 0 0 0 4.71 24 1 7 11973.3645 1 6 0 0 0 3.33 24 1 8 13185.1828 1 7 0 0 0 3.33 25 -1 1 3945.1002 1 0 0 0 0 50.25 25 -1 2 5453.6080 1 1 0 0 0 70.92 25 -1 3 6908.4956 1 2 0 0 0 70.92 25 -1 4 8311.0595 1 3 0 0 0 70.92 25 -1 5 9662.4969 1 4 0 0 0 50.51 25 -1 6 10963.8792 1 5 0 0 0 4.71 25 -1 7 12216.1444 1 6 0 0 0 3.33 25 -1 8 13420.0767 1 7 0 0 0 3.33 26 1 1 4248.0796 1 0 0 0 0 50.25 26 1 2 5747.4892 1 1 0 0 0 70.92 26 1 3 7193.4567 1 2 0 0 0 70.92 26 1 4 8587.2736 1 3 0 0 0 70.92 26 1 5 9930.1269 1 4 0 0 0 50.25 26 1 6 11223.0885 1 5 0 0 0 4.71 26 1 7 12467.0319 1 6 0 0 0 3.33 26 1 8 13662.7422 1 7 0 0 0 3.33 27 -1 1 4560.7842 1 0 0 0 0 50.25 27 -1 2 6050.7855 1 1 0 0 0 70.92 27 -1 3 7487.5250 1 2 0 0 0 70.92 27 -1 4 8872.2926 1 3 0 0 0 70.92 27 -1 5 10206.2590 1 4 0 0 0 50.51 27 -1 6 11490.4716 1 5 0 0 0 4.71 27 -1 7 12725.8159 1 6 0 0 0 3.33 27 -1 8 13913.0635 1 7 0 0 0 3.33 28 1 1 4883.0215 1 0 0 0 0 50.25 28 1 2 6363.2909 1 1 0 0 0 70.92 28 1 3 7790.5039 1 2 0 0 0 70.92 28 1 4 9165.9214 1 3 0 0 0 70.92 28 1 5 10490.7091 1 4 0 0 0 50.25 28 1 6 11765.8966 1 5 0 0 0 3.33 28 1 7 12992.3480 1 6 0 0 0 3.33 28 1 8 14170.7926 1 7 0 0 0 3.33 29 -1 1 5214.5690 1 0 0 0 0 50.25 29 -1 2 6684.8111 1 1 0 0 0 70.92 29 -1 3 8102.1844 1 2 0 0 0 70.92 29 -1 4 9467.9617 1 3 0 0 0 70.92 29 -1 5 10783.2769 1 4 0 0 0 50.25 29 -1 6 12049.1484 1 5 0 0 0 3.33 29 -1 7 13266.4221 1 6 0 0 0 3.33 30 1 1 5555.2118 1 0 0 0 0 50.25 30 1 2 7015.1229 1 1 0 0 0 70.92 30 1 3 8422.3704 1 2 0 0 0 70.92 30 1 4 9778.2043 1 3 0 0 0 70.92 30 1 5 11083.7662 1 4 0 0 0 50.25 30 1 6 12340.0327 1 5 0 0 0 3.33 30 1 7 13547.8249 1 6 0 0 0 3.33 31 -1 1 5904.7394 1 0 0 0 0 50.25 31 -1 2 7354.0102 1 1 0 0 0 70.92 31 -1 3 8750.8383 1 2 0 0 0 70.92 31 -1 4 10096.4515 1 3 0 0 0 50.25 31 -1 5 11391.9612 1 4 0 0 0 50.25 31 -1 6 12638.3533 1 5 0 0 0 3.33 31 -1 7 13836.3932 1 6 0 0 0 3.33 32 1 1 6262.9234 1 0 0 0 0 50.25 32 1 2 7701.2620 1 1 0 0 0 70.92 32 1 3 9087.3699 1 2 0 0 0 70.92 32 1 4 10422.4786 1 3 0 0 0 50.25 32 1 5 11707.6683 1 4 0 0 0 3.33 32 1 6 12943.8425 1 5 0 0 0 3.33 32 1 7 14131.8992 1 6 0 0 0 3.33 33 -1 1 6629.5254 1 0 0 0 0 50.00 33 -1 2 8056.6496 1 1 0 0 0 70.92 33 -1 3 9431.7582 1 2 0 0 0 70.92 33 -1 4 10756.0656 1 3 0 0 0 50.25 33 -1 5 12030.6449 1 4 0 0 0 3.33 33 -1 6 13256.4456 1 5 0 0 0 3.33 34 1 2 8419.9342 1 1 0 0 0 70.92 34 1 3 9783.7685 1 2 0 0 0 70.92 34 1 4 11097.0058 1 3 0 0 0 50.25 34 1 5 12360.7172 1 4 0 0 0 3.33 35 -1 3 10143.1668 1 3 0 0 0 70.92 35 -1 4 11445.0632 1 4 0 0 0 50.25 35 -1 5 12697.6095 1 5 0 0 0 3.33 36 1 4 11800.0106 1 6 0 0 0 50.00 end INTENSITY absorption THRESH_INTES 1e-40 THRESH_LINE 1e-40 thresh_dipole 1e-7 TEMPERATURE 2000.0 nspin 0.5 2.5 linelist AlH_176_scaled J, 0.0, 86.0 freq-window 0.0, 30000.0 energy low -0.001, 30000.00, upper -0.00, 30000.0 END abinitio poten 1 name "X 1Sigma-wrong" type grid lambda 1 mult 1 units bohr cm-1 fit_factor 1e-10 values 2.00 32841.37010 0.01 2.20 17837.88960 0.10 2.40 8785.33147 0.70 2.60 3648.35520 1.00 2.70 2107.10737 1.00 2.80 1073.95670 1.00 2.90 442.52180 1.00 3.00 114.94960 1.00 3.10 0.00000 1.00 3.20 48.46120 1.00 3.30 213.34240 1.00 3.40 455.16980 1.00 3.50 739.61170 1.00 3.60 1038.82620 1.00 3.70 1332.46170 1.00 4.00 2059.31119 1.00 4.50 2619.19233 0.30 5.00 2682.84741 0.30 6.00 2554.34992 0.30 8.00 2524.31106 0.30 10.00 2561.48269 1.00 12.00 2575.09861 1.00 end