(HCl)

atoms H Cl

molecule HCl

(Total number of states taken into account)
nstates 2

(Total angular momentum quantum  - a value or an interval)
jrot 0 - 100 

memory 32 GB

(SOLUTIONMETHOD  5POINTDIFFERENCES)

(Defining the integration grid)
grid
  npoints        251    (odd)
  range  0.5,3.00
  type 0   (nsub)
  re 0.9
end 

symmetry Cs(M)


DIAGONALIZER 
 SYEV   (SYEVR)
end


CONTRACTION
  vib
  vmax  200          
  enermax 150000
END

poten 1
name "X 1Sigma+"
symmetry +
type   grid
lambda 0
mult   1
units Angstroms Eh
values
  0.80000001192092896  0.38017997475145210     
  0.82090001180768013  0.33623301634462599     
  0.84180001169443130  0.29393341201862910     
  0.86270001530647278  0.25431415177083316     
  0.88360001146793365  0.21793978656369756     
  0.90450000762939453  0.18506413221149365     
  0.92540001869201660  0.15573828554975025     
  0.94630001485347748  0.12988449784646752     
  0.96720001101493835  0.10734631773814114     
  0.98810000717639923   8.7922700768125431E-002
   1.0090000033378601   7.1388198938635447E-002
   1.0299000144004822   5.7434294383082715E-002
   1.0508000254631042   4.5697577428643818E-002
   1.0717000067234039   3.5866345352141171E-002
   1.0926000177860260   2.7677150011676810E-002
   1.1134999990463257   2.0906745185944764E-002
   1.1344000101089478   1.5365327115962835E-002
   1.1553000211715698   1.0891135575766125E-002
   1.1762000024318695   7.3459107809802915E-003
   1.1971000134944916   4.6111604952024376E-003
   1.2179999947547913   2.5851050855298929E-003
   1.2389000058174133   1.1800786558268384E-003
   1.2598000168800354   3.2041135672958299E-004
   1.2806999981403351  -5.9226289367997342E-005
   1.3016000390052795  -2.2065566836759753E-006
   1.3224999904632568   4.7449308086303099E-004
   1.3434000015258789   1.3536405134299823E-003
   1.3643000125885010   2.6159744089239434E-003
   1.3852000236511230   4.2411196598530487E-003
   1.4061000347137451   6.2080263164376037E-003
   1.4269999861717224   8.4777491084826739E-003
   1.4478999972343445   1.0987076828713666E-002
   1.4688000082969666   1.3681457877338932E-002
   1.4897000193595886   1.6516388741321469E-002
   1.5106000304222107   1.9455618891104420E-002
   1.5314999818801880   2.2469676529527249E-002
   1.5523999929428101   2.5534700710537234E-002
   1.5733000040054321   2.8631401614119506E-002
   1.5942000150680542   3.1744281864377333E-002
   1.6151000261306763   3.4860958351705801E-002
   1.6359999775886536   3.7971601119903414E-002
   1.6568999886512756   4.1068512971342425E-002
   1.6777999997138977   4.4145699605335681E-002
   1.6987000107765198   4.7198593816705534E-002
   1.7196000218391418   5.0223789100393781E-002
   1.7405000329017639   5.3218826579343625E-002
   1.7613999843597412   5.6182010264564500E-002
   1.7822999954223633   5.9112294832710979E-002
   1.8032000660896301   6.2009122381582030E-002
   1.8240999579429626   6.4872307274981666E-002
   1.8449999690055847   6.7702059804487374E-002
   1.8658999800682068   7.0498786906604841E-002
   1.8867999911308289   7.3263109784133348E-002
   1.9077000021934509   7.5995801208035715E-002
   1.9286000132560730   7.8697747503716373E-002
   1.9495000243186951   8.1369917402730668E-002
   1.9704000353813171   8.4013336602338368E-002
   1.9913000464439392   8.6629067069463994E-002
   2.0122000575065613   8.9217856102670731E-002
   2.0330999493598938   9.1775406842815127E-002
   2.0539999604225159   9.4294507977314632E-002
   2.0748999714851379   9.6769289236287928E-002
   2.0957999825477600   9.9195177058569353E-002
   2.1166999936103821  0.10156868303275243     
   2.1376000046730042  0.10388723530883678     
   2.1585000157356262  0.10614903423224613     
   2.1794000267982483  0.10835292873403959     
   2.2003000378608704  0.11049831051802081     
   2.2212000489234924  0.11258502351578233     
   2.2421000599861145  0.11461328644650301     
   2.2629999518394470  0.11658361555497741     
   2.2838999629020691  0.11849681271199311     
   2.3047999739646912  0.12035384977485236     
   2.3256999850273132  0.12215587278899344     
   2.3465999960899353  0.12390415564209913     
   2.3675000071525574  0.12560007039479187     
   2.3884000182151794  0.12724506214418124     
   2.4093000292778015  0.12884062778299915     
   2.4302000403404236  0.13038829810582797     
   2.4511000514030457  0.13188962279011207     
   2.4719999432563782  0.13334614966209901     
   2.4928999543190002  0.13475944723726821     
   2.5137999653816223  0.13613081450597664     
   2.5346999764442444  0.13745891562714924     
   2.5555999875068665  0.13874112006713810     
   2.5764999985694885  0.13997534068925016     
   2.5974000096321106  0.14115999092272527     
   2.6183000206947327  0.14229391824230792     
   2.6392000317573547  0.14337634564593188     
   2.6601000428199768  0.14440682017862885     
   2.6810000538825989  0.14538516766632190     
   2.7018999457359314  0.14631144778894944     
   2.7227999567985535  0.14718593995214740     
   2.7436999678611755  0.14800908088440656     
   2.7645999789237976  0.14878145911824492     
   2.7854999899864197  0.14950378592591929     
   2.8064001202583313  0.15017687831321472     
   2.8272998929023743  0.15080161896600003     
   2.8481999039649963  0.15137899138662217     
   2.8690999150276184  0.15191000768509416     
   2.8899999260902405  0.15239572954769576     
   2.9108999371528625  0.15283725034660170     
   2.9317999482154846  0.15323568603305388     
   2.9526999592781067  0.15359216725026692     
   2.9735999703407288  0.15390783252194559     
   2.9944999814033508  0.15418382238895051     
   3.0153999924659729  0.15442155713167829     
end

poten 2
name "3 1Sigma+"
symmetry +
type   grid
lambda 0
mult   1
units Angstroms Eh
values
0.800000011920929 0.807352361388752
0.82090001180768 0.76269762315556
0.841800011694431 0.719674715549146
0.862700015306473 0.679306894228422
0.883600011467934 0.642153390842438
0.904500007629395 0.608465629031844
0.925400018692017 0.578294223333257
0.946300014853477 0.55156215926136
0.967200011014938 0.528114458935418
0.988100007176399 0.507751972393976
1.00900000333786 0.490251551591559
1.02990001440048 0.475312931766028
1.0508000254631 0.4625853965447
1.0717000067234 0.451766554167772
1.09260001778603 0.442599382949965
1.11349999904633 0.434864941782966
1.13440001010895 0.428376162016597
1.15530002117157 0.422972878565682
1.17620000243187 0.418517596858716
1.19710001349449 0.414891991044794
1.21799999475479 0.411994033391782
1.23890000581741 0.409735515841906
1.25980001688004 0.408040038025448
1.28069999814034 0.406841249773522
1.30160003900528 0.406079333765547
1.32249999046326 0.405698898078657
1.34340000152588 0.405651954814009
1.3643000125885 0.405897190337712
1.38520002365112 0.406398946513376
1.40610003471375 0.407126327560861
1.42699998617172 0.408048775278316
1.44789999723434 0.409134068991825
1.46880000829697 0.410354669667374
1.48970001935959 0.411687557134302
1.51060003042221 0.413113471348546
1.53149998188019 0.414616283215026
1.55239999294281 0.41618249481451
1.57330000400543 0.417800784784465
1.59420001506805 0.419461669014023
1.61510002613068 0.42115719995459
1.63599997758865 0.4228807144983
1.65689998865128 0.424626647347519
1.6777999997139 0.426390328932861
1.69870001077652 0.428167860510393
1.71960002183914 0.429955988114315
1.74050003290176 0.431752000826091
1.76139998435974 0.433553640117452
1.78229999542236 0.435359048459097
1.80320006608963 0.437166683023682
1.82409995794296 0.43897525417408
1.84499996900558 0.440783749404223
1.86589998006821 0.442591314388138
1.88679999113083 0.444397268610787
1.90770000219345 0.446201069019072
1.92860001325607 0.448002287994891
1.9495000243187 0.449800594711874
1.97040003538132 0.451595739351578
1.99130004644394 0.453387539738424
2.01220005750656 0.455175346429671
2.03309994935989 0.456950656816292
2.05399996042252 0.458700409945436
2.07489997148514 0.46041373678669
2.09579998254776 0.46208184427463
2.11669999361038 0.463697699784221
2.137600004673 0.465255768878191
2.15850001573563 0.466751790023113
2.17940002679825 0.468182581041296
2.20030003786087 0.46954587282543
2.22120004892349 0.470840166488649
2.24210005998611 0.472064610671972
2.26299995183945 0.473218889815173
2.28389996290207 0.4743031596809
2.30479997396469 0.475317930309539
2.32569998502731 0.476264026297217
2.34659999608994 0.477142523109066
2.36750000715256 0.477954698414269
2.38840001821518 0.478701990524221
2.4093000292778 0.479385962955844
2.43020004034042 0.480008274276714
2.45110005140305 0.480570652504299
2.47199994325638 0.481074870717601
2.492899954319 0.481522739936104
2.51379996538162 0.481916545577427
2.53469997644424 0.482263887124919
2.55559998750687 0.482574923333546
2.57649999856949 0.482858633875888
2.59740000963211 0.483122891427136
2.61830002069473 0.483374584733451
2.63920003175735 0.483619728082335
2.66010004281998 0.483863558715255
2.6810000538826 0.484110623541767
2.70189994573593 0.484364854878353
2.72279995679855 0.484629645067277
2.74369996786118 0.484907899084894
2.7645999789238 0.485202094888356
2.78549998998642 0.485514330668329
2.80640012025833 0.485846370200058
2.82729989290237 0.48619966969357
2.848199903965 0.486575440012593
2.86909991502762 0.48697464583084
2.88999992609024 0.487398050768327
2.91089993715286 0.487846237953846
2.93179994821548 0.488319631843257
2.95269995927811 0.488818517671711
2.97359997034073 0.489343058793236
2.99449998140335 0.489893312133454
3.01539999246597 0.490469027492787
3.03630000352859 0.491068008976546
3.05720001459122 0.49168726376219
3.07810002565384 0.492324073875394
3.09900003671646 0.492975980492363
3.11990004777908 0.493640760525361
3.14080005884171 0.49431640534734
3.16170006990433 0.495001101453629
3.18260008096695 0.495693212878548
3.20350009202957 0.496391265202632
3.22440010309219 0.497093931002203
3.24530011415482 0.497800016607398
3.26619988679886 0.49850844195654
3.28709989786148 0.499218261973694
3.3079999089241 0.499928608066196
3.32889991998672 0.500638711330314
3.34979993104935 0.501347886182824
3.37069994211197 0.502055522798136
3.39159995317459 0.502761080214475
3.41249996423721 0.503464080048868
3.43339997529984 0.504164100766324
3.45429998636246 0.504860772453629
3.47519999742508 0.505553772052793
3.4961000084877 0.506242819013283
3.51700001955032 0.506927671325943
3.53790003061295 0.507608121904884
3.55880004167557 0.50828399528669
3.57970005273819 0.508955144619048
3.60060006380081 0.509621448914994
3.62150007486343 0.51028287935873
3.64240008592606 0.51093966733121
3.66330009698868 0.511592086966233
3.6842001080513 0.512240395333224
3.70509988069534 0.512884826236629
3.72599989175797 0.513525620627384
3.74689990282059 0.514162983474229
3.76779991388321 0.514797114118812
3.78869992494583 0.515428199747623
3.80959993600845 0.51605641617857
3.83049994707108 0.516681928593421
3.8513999581337 0.517304892220036
3.87229996919632 0.517925452968077
3.89319998025894 0.518543748021552
3.91409999132156 0.519159906391308
3.93500000238419 0.519774049430361
3.95590001344681 0.520386291314701
3.97680002450943 0.52099673949204
3.99770003557205 0.521605495100776
4.01860004663467 0.522212499827718
4.0395000576973 0.522816867283757
4.06040006875992 0.523417511924522
4.08130007982254 0.524013451323558
4.10220009088516 0.524603798564571
4.12310010194778 0.525187754919762
4.14399987459183 0.525764596530378
4.16489988565445 0.526333694365335
4.18579989671707 0.526894468907024
4.20669990777969 0.527446411170493
4.22759991884232 0.527989071084514
4.24849992990494 0.528522052861778
4.26939994096756 0.529045010708902
4.29029995203018 0.529557644851223
4.3111999630928 0.530059697849308
4.33209997415543 0.530550951185778
4.35299998521805 0.531031222102708
4.37389999628067 0.531500360671306
4.39480000734329 0.531958247076959
4.41570001840591 0.532404789103999
4.43660002946854 0.532839919805671
4.45750004053116 0.533263595345907
4.47840005159378 0.533675793000459
4.4993000626564 0.534076509305883
4.52020007371902 0.534465758345702
4.54110008478165 0.534843570163867
4.56200009584427 0.535209989296342
4.58290010690689 0.535565073412326
4.60379987955093 0.535908888199047
4.62469989061356 0.536241521759004
4.64559990167618 0.536563060003604
4.6664999127388 0.536873601475717
4.68739992380142 0.537173252445451
4.70829993486404 0.537462126062302
4.72919994592667 0.537740341572425
4.75009995698929 0.538008023596336
4.77099996805191 0.538265301462734
4.79189997911453 0.538512308594401
4.81280022859573 0.538749184587342
4.83370000123978 0.538976061465524
4.85459977388382 0.539193087230347
4.87550002336502 0.539400411071936
4.89639979600906 0.539598169785625
4.91730004549026 0.539786519966992
4.93819981813431 0.539965601560097
4.95910006761551 0.540135571939015
4.97999984025955 0.540296572920159
end

INTENSITY  
  absorption
  thresh_intes  1e-30
  thresh_line   1e-30
  temperature   10000 
  nspin 0.5  1.5
  linelist   3s-x-L3.00-J120 
  J,  0.0 - 120
  freq-window        0.0, 1000000.0
  energy low  0., 37239.9374, upper    80000, 1.00E+06 
end


dipole  1 2
name "<3S+ |DMZ|  X1Sigma+ >"
spin   0.0 0.0
lambda  0  0
type   grid
factor   1   (0, 1 or i)
units Angstroms ea0
values
0.8000 	0.4966
1.0000 	0.5004
1.2750 	0.4411
1.4000 	0.2704
2.0000 	0.6011
2.5000 	0.5633
3.0000 	0.5552
3.6000 	0.4125
4.0000 	0.3690
5.0000 	0.2385
end