(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 " 6 Pi"
type   grid
lambda 1
mult   1
units Angstroms Eh 
values   
0.800000011920929 0.81269231382936
0.82090001180768 0.768044735045632
0.841800011694431 0.725038179998521
0.862700015306473 0.684701669024208
0.883600011467934 0.647597584130688
0.904500007629395 0.613978765475506
0.925400018692017 0.583896112922694
0.946300014853477 0.557272177747836
0.967200011014938 0.533951109168539
0.988100007176399 0.513732635288607
1.00900000333786 0.496392230932651
1.02990001440048 0.481624284055562
1.0508000254631 0.469069765111634
1.0717000067234 0.45842022135066
1.09260001778603 0.449414484940594
1.11349999904633 0.441830877535681
1.13440001010895 0.435480627947506
1.15530002117157 0.430202621074586
1.17620000243187 0.425858956105109
1.19710001349449 0.422331288853739
1.21799999475479 0.419517843698497
1.23890000581741 0.417330849778259
1.25980001688004 0.415694464114251
1.28069999814034 0.414543123216334
1.30160003900528 0.413831937059711
1.32249999046326 0.413540615787692
1.34340000152588 0.41364922300016
1.3643000125885 0.414136508593879
1.38520002365112 0.41498066148287
1.40610003471375 0.416159680113921
1.42699998617172 0.417637899824357
1.44789999723434 0.419361001357481
1.46880000829697 0.421281789564432
1.48970001935959 0.423361264898691
1.51060003042221 0.425567203505555
1.53149998188019 0.427872985814465
1.55239999294281 0.430256663461606
1.57330000400543 0.432700127681642
1.59420001506805 0.435188480639249
1.61510002613068 0.437709486900801
1.63599997758865 0.440253116738044
1.65689998865128 0.442811202133902
1.6777999997139 0.445377083150412
1.69870001077652 0.44794537892157
1.71960002183914 0.450511765560593
1.74050003290176 0.453072797052334
1.76139998435974 0.455625748573171
1.78229999542236 0.458168520870021
1.80320006608963 0.460699499603991
1.82409995794296 0.463217454316771
1.84499996900558 0.46572155909828
1.86589998006821 0.468211216717226
1.88679999113083 0.470686072593951
1.90770000219345 0.47314595796719
1.92860001325607 0.475590854460723
1.9495000243187 0.478020864515995
1.97040003538132 0.480436186743213
1.99130004644394 0.482837095398333
2.01220005750656 0.485223602260912
2.03309994935989 0.487590912140431
2.05399996042252 0.489931465591714
2.07489997148514 0.492239028887674
2.09579998254776 0.494508647761171
2.11669999361038 0.496736443101027
2.137600004673 0.498919447379464
2.15850001573563 0.501055464362315
2.17940002679825 0.503142948787913
2.20030003786087 0.505180903183561
2.22120004892349 0.50716878939867
2.24210005998611 0.509106452782544
2.26299995183945 0.510994046607285
2.28389996290207 0.512832019241949
2.30479997396469 0.514621001993939
2.32569998502731 0.516361811815188
2.34659999608994 0.518055405705941
2.36750000715256 0.519702851154779
2.38840001821518 0.521305300992621
2.4093000292778 0.522863972046504
2.43020004034042 0.524380127064004
2.45110005140305 0.525855059452209
2.47199994325638 0.527290072364198
2.492899954319 0.528686500452543
2.51379996538162 0.530045449300832
2.53469997644424 0.531365731203375
2.55559998750687 0.532645034069747
2.57649999856949 0.5338815264757
2.59740000963211 0.535073819393248
2.61830002069473 0.536220907327876
2.63920003175735 0.537322116536757
2.66010004281998 0.538377059485008
2.6810000538826 0.539385594799359
2.70189994573593 0.540347786711686
2.72279995679855 0.541263895820069
2.74369996786118 0.54213431900495
2.7645999789238 0.542959587813579
2.78549998998642 0.543740341942683
2.80640012025833 0.544477315011037
2.82729989290237 0.545171294299285
2.848199903965 0.545823163133745
2.86909991502762 0.546433824117769
2.88999992609024 0.547004224952243
2.91089993715286 0.547535341008551
2.93179994821548 0.548028167285094
2.95269995927811 0.548483711442805
2.97359997034073 0.548902987792087
2.99449998140335 0.549287012118339
3.01539999246597 0.549636944024947
3.03630000352859 0.549955212973486
3.05720001459122 0.550244736326804
3.07810002565384 0.550508189764403
3.09900003671646 0.550748021668525
3.11990004777908 0.5509664725212
3.14080005884171 0.551165592588605
3.16170006990433 0.551347258050899
3.18260008096695 0.551513185720336
3.20350009202957 0.551664946476709
3.22440010309219 0.551803977536792
3.24530011415482 0.551931593663345
3.26619988679886 0.552048996123891
3.28709989786148 0.552157287295738
3.3079999089241 0.55225747121467
3.32889991998672 0.552350466870025
3.34979993104935 0.552437113981663
3.37069994211197 0.552518179566348
3.39159995317459 0.55259436395128
3.41249996423721 0.552666306283045
3.43339997529984 0.552734589575824
3.45429998636246 0.552799745338742
3.47519999742508 0.552862257818625
3.4961000084877 0.552922567891185
3.51700001955032 0.552981076630683
3.53790003061295 0.553038148585457
3.55880004167557 0.553094114784263
3.57970005273819 0.55314927549619
3.60060006380081 0.553203902765446
3.62150007486343 0.553258268180617
3.64240008592606 0.553312707981774
3.66330009698868 0.553367545400764
3.6842001080513 0.553423071053452
3.70509988069534 0.55347954500716
3.72599989175797 0.553537201866149
3.74689990282059 0.553596249206174
3.76779991388321 0.553656872247945
3.78869992494583 0.553719235159217
3.80959993600845 0.55378348283892
3.83049994707108 0.553849742557692
3.8513999581337 0.553918125466461
3.87229996919632 0.553988727983764
3.89319998025894 0.554061633071579
3.91409999132156 0.55413691140865
3.93500000238419 0.554214622469545
3.95590001344681 0.554294815516993
3.97680002450943 0.554377530514437
3.99770003557205 0.554462798965179
4.01860004663467 0.554550590341618
4.0395000576973 0.554640576009427
4.06040006875992 0.554732352361702
4.08130007982254 0.554825548293236
4.10220009088516 0.554919822952956
4.12310010194778 0.555014863559757
4.14399987459183 0.555110382283124
4.16489988565445 0.555206118724235
4.18579989671707 0.55530183162444
4.20669990777969 0.55539730159729
4.22759991884232 0.555492328531658
4.24849992990494 0.555586730189291
4.26939994096756 0.555680340901606
4.29029995203018 0.5557730103586
4.3111999630928 0.555864602483252
4.33209997415543 0.555954994385295
4.35299998521805 0.556044075388673
4.37389999628067 0.55613174612746
4.39480000734329 0.556217917705337
4.41570001840591 0.556302510914154
4.43660002946854 0.556385455507374
4.45750004053116 0.556466689524523
4.47840005159378 0.556546158663077
4.4993000626564 0.556623815694419
4.52020007371902 0.556699619920796
4.54110008478165 0.556773536670403
4.56200009584427 0.556845536827919
4.58290010690689 0.556915596398033
4.60379987955093 0.556983695334047
4.62469989061356 0.557049820245694
4.64559990167618 0.557113959387113
4.6664999127388 0.557176105460924
4.68739992380142 0.557236254527263
4.70829993486404 0.557294405722303
4.72919994592667 0.557350560996731
4.75009995698929 0.557404724872804
4.77099996805191 0.557456904218691
4.79189997911453 0.557507108038927
4.81280022859573 0.557555347818999
4.83370000123978 0.557601634649097
4.85459977388382 0.557645983952948
4.87550002336502 0.557688412415679
4.89639979600906 0.557728935134533
4.91730004549026 0.557767572152763
4.93819981813431 0.55780434093749
4.95910006761551 0.557839263319
4.97999984025955 0.557872358671187
end


INTENSITY  
  absorption
  thresh_intes  1e-30
  thresh_line   1e-30
  temperature   10000 
  nspin 0.5  1.5
  linelist   6p-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 "<6Pi |DMZ|  X1Sigma+ >"
spin   0.0 0.0
lambda  0 1
type   grid
factor   1   (0, 1 or i)
units Angstroms ea0
values
0.8000 	0.4670
1.0000 	0.4520
1.2750 	0.4183
1.4000 	0.4004
2.0000 	0.3198
2.5000 	0.0995
3.0000 	0.2259
3.6000 	0.1492
4.0000 	0.1071
5.0000 	0.0290
end