(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 " 4 Pi"
type   grid
lambda 1
mult   1
units Angstroms Eh 
values   
0.80000001 0.80807231
0.82090001 0.76321468
0.84180001 0.72002282
0.86270002 0.67954125
0.88360001 0.64234083
0.90450001 0.60867822
0.92540002 0.57860508
0.94630001 0.5520428
0.96720001 0.52883318
0.98810001 0.50877293
1.009 0.49163368
1.0299 0.47709156
1.0508 0.46475846
1.0717 0.45430499
1.0926 0.44545596
1.1135 0.43798075
1.1344 0.43168529
1.1553 0.42640589
1.1762 0.42200392
1.1971 0.41836169
1.218 0.41537897
1.2389 0.41297016
1.2598 0.41106197
1.2807 0.40959194
1.3016 0.4085497
1.3225 0.40799429
1.3434 0.40796938
1.3643 0.40849953
1.3852 0.40959488
1.4061 0.41125416
1.427 0.41342108
1.4479 0.41596887
1.4688 0.41878782
1.4897 0.42178974
1.5106 0.42490402
1.5315 0.42807442
1.5524 0.43125642
1.5733 0.43441506
1.5942 0.43752316
1.6151 0.44055991
1.636 0.44350966
1.6569 0.44636094
1.6778 0.44910569
1.6987 0.45173856
1.7196 0.4542564
1.7405 0.4566578
1.7614 0.45894276
1.7823 0.46111235
1.8032001 0.46316851
1.8241 0.46511378
1.845 0.46695123
1.8659 0.46868427
1.8868 0.47031653
1.9077 0.47185183
1.9286 0.47329406
1.9495 0.47464715
1.9704 0.47591501
1.9913 0.47710152
2.0122001 0.47821089
2.0330999 0.47925383
2.054 0.48024474
2.0749 0.4811961
2.0958 0.48211858
2.1167 0.48302126
2.1376 0.48391186
2.1585 0.48479691
2.1794 0.48568195
2.2003 0.4865716
2.2212 0.48746975
2.2421001 0.4883796
2.263 0.48930381
2.2839 0.49024452
2.3048 0.49120346
2.3257 0.49218201
2.3466 0.49318121
2.3675 0.49420186
2.3884 0.4952445
2.4093 0.49630949
2.4302 0.49739704
2.4511001 0.49850718
2.4719999 0.49963986
2.4929 0.5007949
2.5138 0.50197171
2.5347 0.50316542
2.5556 0.50436914
2.5765 0.50557683
2.5974 0.50678325
2.6183 0.50798389
2.6392 0.50917486
2.6601 0.51035285
2.6810001 0.51151503
2.7018999 0.512659
2.7228 0.51378277
2.7437 0.51488469
2.7646 0.51596339
2.7855 0.51701778
2.8064001 0.51804701
2.8272999 0.51905039
2.8481999 0.52002748
2.8690999 0.52097794
2.8899999 0.52190159
2.9108999 0.52279836
2.9317999 0.52366828
2.9527 0.5245115
2.9736 0.5253282
2.9945 0.52611865
3.0154 0.52688316
3.0363 0.52762186
3.0572 0.52833488
3.0781 0.52902238
3.099 0.5296846
3.1199 0.53032182
3.1408001 0.53093439
3.1617001 0.53152266
3.1826001 0.53208704
3.2035001 0.53262796
3.2244001 0.53314586
3.2453001 0.53364121
3.2661999 0.53411448
3.2870999 0.53456617
3.3079999 0.53499677
3.3288999 0.53540678
3.3497999 0.53579669
3.3706999 0.53616702
3.3916 0.53651826
3.4125 0.53685091
3.4334 0.53716546
3.4543 0.5374624
3.4752 0.53774222
3.4961 0.53800539
3.517 0.53825237
3.5379 0.53848362
3.5588 0.53869961
3.5797001 0.53890076
3.6006001 0.5390875
3.6215001 0.53926065
3.6424001 0.53942232
3.6633001 0.53957472
3.6842001 0.53971991
3.7050999 0.53985972
3.7259999 0.53999584
3.7468999 0.5401298
3.7677999 0.540263
3.7886999 0.54039667
3.8095999 0.54053196
3.8304999 0.5406699
3.8514 0.54081141
3.8723 0.54095731
3.8932 0.54110835
3.9141 0.54126519
3.935 0.54142843
3.9559 0.54159858
3.9768 0.54177612
3.9977 0.54196145
4.0186 0.54215475
4.0395001 0.54235517
4.0604001 0.54256162
4.0813001 0.54277306
4.1022001 0.54298857
4.1231001 0.54320726
4.1439999 0.54342835
4.1648999 0.54365112
4.1857999 0.54387488
4.2066999 0.54409904
4.2275999 0.54432302
4.2484999 0.54454631
4.2693999 0.54476845
4.2903 0.54498901
4.3112 0.54520761
4.3321 0.54542388
4.353 0.54563751
4.3739 0.54584822
4.3948 0.54605574
4.4157 0.54625984
4.4366 0.54646031
4.4575 0.54665697
4.4784001 0.54684965
4.4993001 0.5470382
4.5202001 0.5472225
4.5411001 0.54740244
4.5620001 0.54757792
4.5829001 0.54774885
4.6037999 0.54791518
4.6246999 0.54807684
4.6455999 0.54823378
4.6664999 0.54838598
4.6873999 0.54853341
4.7082999 0.54867605
4.7291999 0.54881388
4.7501 0.54894692
4.771 0.54907515
4.7919 0.5491986
4.8128002 0.54931729
4.8337 0.54943122
4.8545998 0.54954042
4.8755 0.54964494
4.8963998 0.54974479
4.9173 0.54984002
4.9381998 0.54993067
4.9591001 0.55001678
4.9799998 0.5500984
end


INTENSITY  
  absorption
  thresh_intes  1e-30
  thresh_line   1e-30
  temperature   10000 
  nspin 0.5  1.5
  linelist   4p-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 "<4Pi |DMZ|  X1Sigma+ >"
spin   0.0 0.0
lambda  0  1
type   grid
factor   1   (0, 1 or i)
units Angstroms ea0
values
0.8000 	0.1557
1.0000 	0.2239
1.2750 	0.2852
1.4000 	0.2972
2.0000 	0.2901
2.5000 	0.0768
3.0000 	0.0565
3.6000 	0.0456
4.0000 	0.0610
5.0000 	0.1385
end