atoms C O molecule CO print_pecs_and_couplings_to_file (Total number of states taken into account) nstates 2 (Total angular momentum quantum - a value or an interval) jrot 0-146 (Defining the integration grid) grid npoints 441 range 0.8 3.0 type 0 (nsub) end symmetry Cs(M) DIAGONALIZER SYEV uplimit 100000.0 end (Vibrational basis set) CONTRACTION vib vmax 50 50 END assign_V_by_count poten 1 (the parameters of the MLJ oscillator function is from 04CoHa.CO DOI: 10.1063/1.1768167) name "X1Sigma+" symmetry + lambda 0 mult 1 type MLJ values TE 0 RE 1.12832252847 AE 90674.0 R12 2.9 delta 5.0 phiinf 0.538 N 5 phi0 -2.40786244809 phi1 1.158697373 phi2 0.316907458 phi3 0.44677452 phi4 0.3475677 phi5 0.723005 phi6 0.936892 phi7 0.32525 phi8 -0.24499 phi9 -1.5762 phi10 -11.9871 phi11 29.3598 phi12 -21.7116 end abinitio poten 1 units angstroms cm-1 name 'ab initio X1Sigma+' lambda 0 symmetry + mult 1 type grid values 1.00 11520.57456 1.04 5101.161067 1.08 1468.614496 1.12 0 1.16 295.4128538 1.20 1834.478706 1.24 4289.192721 1.28 7401.233256 1.32 10966.64254 1.36 14823.79945 1.40 18846.54997 1.44 22939.62016 1.48 27031.43934 1.52 31068.32403 1.56 35010.43956 1.60 38828.9031 1.64 42503.36932 1.68 46020.16497 1.72 49370.75248 1.76 52550.61068 1.80 55558.15934 1.84 58394.12274 1.88 61060.93704 1.92 63562.22357 1.96 65902.54741 2.00 68086.86868 2.04 70120.34503 2.08 72008.11218 2.12 73755.19609 2.16 75366.68857 2.20 76847.9448 2.24 78204.80281 2.28 79443.49569 2.32 80570.54181 2.36 81592.72296 2.40 82516.93063 2.44 83350.16607 2.48 84099.38662 2.52 84771.48379 2.56 85373.17349 2.60 85910.90828 2.64 86390.8993 2.68 86818.96262 2.72 87200.51927 2.76 87540.52937 2.80 87843.57994 2.84 88113.73126 2.88 88354.67051 2.92 88543.24312 2.96 88761.29116 3.00 88932.218 end (START:: A1Pi) (Start: Potential energy) poten 2 name "A1Pi" type EMO lambda 1 mult 1 values TE 6.50754031966204E+04 RE 1.23456609011677E+00 AE 9.20795343562346E+04 RREF -1.00000000000000E+00 PL 6.00000000000000E+00 PR 6.00000000000000E+00 NL 6.00000000000000E+00 NR 9.00000000000000E+00 A0 2.94736460289143E+00 A1 2.48384685366457E-01 A2 -2.99515250910324E-02 A3 4.58878586896031E-01 A4 8.37936262690670E-01 A5 -3.93384684246970E+00 A6 -6.73536092970627E+00 A7 4.57008991408883E+01 A8 -6.54317459778546E+01 A9 3.15874463785000E+01 end (pv5z basis set data from MOLPRO) abinitio poten 2 name "ab initio A1Pi" lambda 1 mult 1 type grid values 1.00 91514.07367 1.04 82011.30498 1.08 75219.02603 1.12 70519.76691 1.16 67743.78593 1.20 66288.16434 1.24 65829.68183 1.28 66108.9633 1.32 66920.88775 1.36 68106.33608 1.40 69542.31469 1.44 71133.17656 1.48 72806.4292 1.52 74508.87197 1.56 76202.1407 1.60 77858.58158 1.64 79458.09075 1.68 80985.48055 1.72 82428.43846 1.76 83776.18828 1.80 85018.52443 1.84 86145.48277 1.88 87147.66978 1.92 88017.35995 1.96 88750.18575 2.00 89346.82753 2.04 89813.91344 2.08 90163.73406 2.12 90412.74997 2.16 90579.4629 2.20 90682.11119 2.24 90736.93595 2.28 90757.45683 2.32 90754.27445 2.36 90735.50937 2.40 90707.1313 2.44 90673.44194 2.48 90637.47005 2.52 90601.25673 2.56 90566.16274 2.60 90533.02207 2.64 90502.36146 2.68 90474.4004 2.72 90449.22666 2.76 90426.7744 2.80 90406.9339 2.84 90389.5515 2.88 90374.4297 2.92 90360.27359 2.96 90350.13386 3.00 90340.56477 end (End: Potential energy) (Start: Lambda-doubling) lambda-q 2 2 name "" lambda 1 1 spin 0 0 units cm-1 type polynom factor 1.0 values A0 -3.60365371251738E-04 RE 1.233029 A1 1.39123387842949E-04 A2 7.60218812049150E-03 end (End: Lambda-doubling) (Start: Transition dipole moment) dipole 1 1 name "" spin 0.0 0.0 lambda 0 0 type IRREG_CHEBYSHEV_2024 factor 1 values a0 2.93767d0 a1 0.76042d0 b1 588.66060d0, b2 -1095.24464d0 b3 1163.00881d0 b4 -1020.26040d0 b5 755.18055d0 b6 -566.96168d0 b7 329.26551d0 b8 -208.85637d0 b9 89.53594d0 b10 -46.60804d0 b11 11.64195d0 b12 -4.51507d0 end (non-diagonal dipoles from MOLPRO pv5z) dipole 1 2 name "" spin 0 0 lambda 0 1 type grid factor 1 (0, 1 or i) units angstrom ea0 values 1.00 0.779128749804 1.04 0.721141494427 1.08 0.673134374349 1.12 0.621506810738 1.16 0.574559985379 1.20 0.529743396322 1.24 0.486726612078 1.28 0.445351085452 1.32 0.405681431737 1.36 0.367875350353 1.40 0.332172366191 1.44 0.298699619309 1.48 0.267543954301 1.52 0.238718345617 1.56 0.212319612021 1.60 0.188274580152 1.64 0.166507800251 1.68 0.146897005154 1.72 0.129299973447 1.76 0.113526419266 1.80 0.099421930317 1.84 0.086780114450 1.88 0.075409165059 1.92 0.065164771121 1.96 0.055912755326 2.00 0.047582239864 2.04 0.040153610166 2.08 0.033623189182 2.12 0.027970997407 2.16 0.023146597486 2.20 0.019071428913 2.24 0.015644651496 2.28 0.012770621009 2.32 0.010371939987 2.36 0.008371858191 2.40 0.006711705607 2.44 0.005332465758 2.48 0.004200356721 2.52 0.003297604150 2.56 0.002555037878 2.60 0.001965830488 2.64 0.001509563974 2.68 0.001167093325 2.72 0.000922265327 2.76 0.000763684730 2.80 0.000675103424 2.84 0.000648761359 2.88 0.000671064748 2.92 0.000147147497 2.96 -0.000827162287 3.00 -0.000940851860 end (End: Transition dipole moment) (Start: Intensity) INTENSITY on absorption Lande overlap THRESH_INTES 1e-60 thresh_dipole 1e-9 TEMPERATURE 296 nspin 0 0 J, 0,146 linelist CO_A1pi_296K freq-window 0, 100000 energy low 0, 90000, upper 0, 100000 END (End: Intensity) (Start: Fitting) FITTING off JLIST 0 - 146 ZPE 1081.775643986880 itmax 200 fit_factor 1e6 fit_type DGELSS fit_scale 0.1 output ./CO/A1pi_noSOC_fit_test lock -8000 robust 0.00001 energies (J Parity N Energy State v Lambda Sigma Omega Weight) 0.0 + 1 0.0 1 0.0 0 0 0 1.0 0.0 + 2 2143.271107228 1 1 0 0.0 0.0 0.2 0.0 + 3 4260.062170004 1 2 0 0.0 0.0 0.0588235294117647 0.0 + 4 6350.439055173 1 3 0 0.0 0.0 0.027027027027027 0.0 + 5 8414.46929488 1 4 0 0.0 0.0 0.0153846153846153 0.0 + 6 10452.222169898 1 5 0 0.0 0.0 0.0099009900990099 0.0 + 7 12463.76851817 1 6 0 0.0 0.0 0.0068965517241379 0.0 + 8 14449.181344424 1 7 0 0.0 0.0 0.0050761421319796 0.0 + 9 16408.534679849 1 8 0 0.0 0.0 0.0038910505836575 0.0 + 10 18341.904466475 1 9 0 0.0 0.0 0.003076923076923 0.0 + 11 20249.368317041 1 10 0 0.0 0.0 0.0024937655860349 0.0 + 12 22131.005095432 1 11 0 0.0 0.0 0.002061855670103 0.0 + 13 23986.895210878 1 12 0 0.0 0.0 0.0017331022530329 0.0 + 14 25817.120068738 1 13 0 0.0 0.0 0.001477104874446 0.0 + 15 27621.762284658 1 14 0 0.0 0.0 0.0012738853503184 0.0 + 16 29400.905373914 1 15 0 0.0 0.0 0.0011098779134295 0.0 + 17 31154.633655161 1 16 0 0.0 0.0 0.0009756097560975 0.0 + 18 32883.031445812 1 17 0 0.0 0.0 0.0008643042350907 0.0 + 19 34586.183865377 1 18 0 0.0 0.0 0.0007710100231303 0.0 + 20 36264.175615007 1 19 0 0.0 0.0 0.0006920415224913 0.0 + 21 37917.091293637 1 20 0 0.0 0.0 0.0006246096189881 0.0 + 22 39545.014751809 1 21 0 0.0 0.0 0.0005665722379603 0.0 + 23 41148.029048692 1 22 0 0.0 0.0 0.0005162622612287 0.0 + 24 42726.215510116 1 23 0 0.0 0.0 0.0004723665564478 0.0 + 25 44279.654114734 1 24 0 0.0 0.0 0.0004338394793926 0.0 + 26 45808.422608874 1 25 0 0.0 0.0 0.0003998400639744 0.0 + 27 47312.595908722 1 26 0 0.0 0.0 0.0003696857670979 0.0 + 28 48792.246243179 1 27 0 0.0 0.0 0.0003428179636612 0.0 + 29 50247.442037549 1 28 0 0.0 0.0 0.0003187759005419 0.0 + 30 51678.247829807 1 29 0 0.0 0.0 0.000297176820208 0.0 + 31 53084.723441648 1 30 0 0.0 0.0 0.0002777006387114 0.0 + 32 54466.923452656 1 31 0 0.0 0.0 0.000260078023407 0.0 + 33 55824.896837414 1 32 0 0.0 0.0 0.0002440810349035 0.0 + 34 57158.685886475 1 33 0 0.0 0.0 0.0002295157218269 0.0 + 35 58468.32584198 1 34 0 0.0 0.0 0.0002162162162162 0.0 + 36 59753.843984283 1 35 0 0.0 0.0 0.0002040399918384 0.0 + 37 61015.258994872 1 36 0 0.0 0.0 0.0001928640308582 0.0 + 38 62252.579712556 1 37 0 0.0 0.0 0.0001825817053131 0.0 + 39 63465.804907004 1 38 0 0.0 0.0 0.0001731002250302 0.0 + 40 64654.921450138 1 39 0 0.0 0.0 0.000164338537387 0.0 + 41 65819.90402989 1 40 0 0.0 0.0 0.0001562255897516 1.0 - 1 3.845033415 1 0 0 0.0 0.0 0.5 1.0 - 2 2147.081134135 1 1 0 0.0 0.0 0.1 1.0 - 3 4263.837196145 1 2 0 0.0 0.0 0.0384615384615384 1.0 - 4 6354.179078725 1 3 0 0.0 0.0 0.02 1.0 - 5 8418.174318869 1 4 0 0.0 0.0 0.0121951219512195 1.0 - 6 10455.892169877 1 5 0 0.0 0.0 0.0081967213114754 1.0 - 7 12467.403678336 1 6 0 0.0 0.0 0.0058823529411764 1.0 - 8 14452.781380116 1 7 0 0.0 0.0 0.0044247787610619 1.0 - 9 16412.099738984 1 8 0 0.0 0.0 0.0034482758620689 1.0 - 10 18345.434560644 1 9 0 0.0 0.0 0.0027624309392265 1.0 - 11 20252.863435307 1 10 0 0.0 0.0 0.002262443438914 1.0 - 12 22134.465279674 1 11 0 0.0 0.0 0.0018867924528301 1.0 - 13 23990.320406975 1 12 0 0.0 0.0 0.0015974440894568 1.0 - 14 25820.510336145 1 13 0 0.0 0.0 0.0013698630136986 1.0 - 15 27625.117598341 1 14 0 0.0 0.0 0.001187648456057 1.0 - 16 29404.225743386 1 15 0 0.0 0.0 0.001039501039501 1.0 - 17 31157.91900269 1 16 0 0.0 0.0 0.0009174311926605 1.0 - 18 32886.282002287 1 17 0 0.0 0.0 0.0008156606851549 1.0 - 19 34589.399501409 1 18 0 0.0 0.0 0.0007299270072992 1.0 - 20 36267.356366363 1 19 0 0.0 0.0 0.0006570302233902 1.0 - 21 37920.237115786 1 20 0 0.0 0.0 0.0005945303210463 1.0 - 22 39548.125747311 1 21 0 0.0 0.0 0.0005405405405405 1.0 - 23 41151.105004875 1 22 0 0.0 0.0 0.0004935834155972 1.0 - 24 42729.256604326 1 23 0 0.0 0.0 0.0004524886877828 1.0 - 25 44282.660331436 1 24 0 0.0 0.0 0.0004163197335553 1.0 - 26 45811.393821338 1 25 0 0.0 0.0 0.0003843197540353 1.0 - 27 47315.532223909 1 26 0 0.0 0.0 0.0003558718861209 1.0 - 28 48795.147599895 1 27 0 0.0 0.0 0.0003304692663582 1.0 - 29 50250.308444069 1 28 0 0.0 0.0 0.0003076923076923 1.0 - 30 51681.079183478 1 29 0 0.0 0.0 0.0002871912693854 1.0 - 31 53087.519762929 1 30 0 0.0 0.0 0.0002686727565824 1.0 - 32 54469.684736321 1 31 0 0.0 0.0 0.0002518891687657 1.0 - 33 55827.622975681 1 32 0 0.0 0.0 0.0002366303833412 1.0 - 34 57161.376841651 1 33 0 0.0 0.0 0.0002227171492204 1.0 - 35 58470.981572441 1 34 0 0.0 0.0 0.0002099958000839 1.0 - 36 59756.4643437 1 35 0 0.0 0.0 0.0001983339944466 1.0 - 37 61017.843847759 1 36 0 0.0 0.0 0.0001876172607879 1.0 - 38 62255.129028512 1 37 0 0.0 0.0 0.0001777461784571 1.0 - 39 63468.31849989 1 38 0 0.0 0.0 0.0001686340640809 1.0 - 41 64657.399383937 1 39 0 0.0 0.0 0.0001602050624799 1.0 - 43 65822.346345969 1 40 0 0.0 0.0 0.0001523925632429 2.0 + 1 11.534953354 1 0 0 0.0 0.0 0.2 2.0 + 2 2154.701041408 1 1 0 0.0 0.0 0.0588235294117647 2.0 + 3 4271.387097264 1 2 0 0.0 0.0 0.027027027027027 2.0 + 4 6361.658978984 1 3 0 0.0 0.0 0.0153846153846153 2.0 + 5 8425.584229787 1 4 0 0.0 0.0 0.0099009900990099 2.0 + 6 10463.232087214 1 5 0 0.0 0.0 0.0068965517241379 2.0 + 7 12474.673614394 1 6 0 0.0 0.0 0.0050761421319796 2.0 + 8 14459.981343799 1 7 0 0.0 0.0 0.0038910505836575 2.0 + 9 16419.229741901 1 8 0 0.0 0.0 0.003076923076923 2.0 + 10 18352.494614135 1 9 0 0.0 0.0 0.0024937655860349 2.0 + 11 20259.853547579 1 10 0 0.0 0.0 0.002061855670103 2.0 + 12 22141.38546327 1 11 0 0.0 0.0 0.0017331022530329 2.0 + 13 23997.170678004 1 12 0 0.0 0.0 0.001477104874446 2.0 + 14 25827.290706451 1 13 0 0.0 0.0 0.0012738853503184 2.0 + 15 27631.82808093 1 14 0 0.0 0.0 0.0011098779134295 2.0 + 16 29410.866353771 1 15 0 0.0 0.0 0.0009756097560975 2.0 + 17 31164.489756114 1 16 0 0.0 0.0 0.0008643042350907 2.0 + 18 32892.782909357 1 17 0 0.0 0.0 0.0007710100231303 2.0 + 19 34595.830573835 1 18 0 0.0 0.0 0.0006920415224913 2.0 + 20 36273.717614783 1 19 0 0.0 0.0 0.0006246096189881 2.0 + 21 37926.528547707 1 20 0 0.0 0.0 0.0005665722379603 2.0 + 22 39554.347367703 1 21 0 0.0 0.0 0.0005162622612287 2.0 + 23 41157.25681287 1 22 0 0.0 0.0 0.0004723665564478 2.0 + 24 42735.33859669 1 23 0 0.0 0.0 0.0004338394793926 2.0 + 25 44288.672497926 1 24 0 0.0 0.0 0.0003998400639744 2.0 + 26 45817.336146612 1 25 0 0.0 0.0 0.0003696857670979 2.0 + 27 47321.404677879 1 26 0 0.0 0.0 0.0003428179636612 2.0 + 28 48800.950152773 1 27 0 0.0 0.0 0.0003187759005419 2.0 + 29 50256.041053359 1 28 0 0.0 0.0 0.000297176820208 2.0 + 30 51686.741790775 1 29 0 0.0 0.0 0.0002777006387114 2.0 + 31 53093.112297948 1 30 0 0.0 0.0 0.000260078023407 2.0 + 32 54475.207114439 1 31 0 0.0 0.0 0.0002440810349035 2.0 + 33 55833.075093192 1 32 0 0.0 0.0 0.0002295157218269 2.0 + 34 57166.758577038 1 33 0 0.0 0.0 0.0002162162162162 2.0 + 35 58476.292756403 1 34 0 0.0 0.0 0.0002040399918384 2.0 + 36 59761.704883758 1 35 0 0.0 0.0 0.0001928640308582 2.0 + 37 61023.013497995 1 36 0 0.0 0.0 0.0001825817053131 2.0 + 38 62260.227567192 1 37 0 0.0 0.0 0.0001731002250302 2.0 + 39 63473.345672503 1 38 0 0.0 0.0 0.000164338537387 2.0 + 41 64662.354864671 1 39 0 0.0 0.0 0.0001562255897516 2.0 + 43 65827.229829195 1 40 0 0.0 0.0 0.0001486988847583 2.0 + 44 66967.930803937 1 41 0 0.0 0.0 0.0001417032733456 3.0 - 1 23.06946601 1 0 0 0.0 0.0 0.1 3.0 - 2 2166.13053624 1 1 0 0.0 0.0 0.0384615384615384 3.0 - 3 4282.711582329 1 2 0 0.0 0.0 0.02 3.0 - 4 6372.878462227 1 3 0 0.0 0.0 0.0121951219512195 3.0 - 5 8436.698718307 1 4 0 0.0 0.0 0.0081967213114754 3.0 - 6 10474.241626422 1 5 0 0.0 0.0 0.0058823529411764 3.0 - 7 12485.578112826 1 6 0 0.0 0.0 0.0044247787610619 3.0 - 8 14470.780951963 1 7 0 0.0 0.0 0.0034482758620689 3.0 - 9 16429.924369155 1 8 0 0.0 0.0 0.0027624309392265 3.0 - 10 18363.084359656 1 9 0 0.0 0.0 0.002262443438914 3.0 - 11 20270.338343247 1 10 0 0.0 0.0 0.0018867924528301 3.0 - 12 22151.765394894 1 11 0 0.0 0.0 0.0015974440894568 3.0 - 13 24007.445728962 1 12 0 0.0 0.0 0.0013698630136986 3.0 - 14 25837.460911603 1 13 0 0.0 0.0 0.001187648456057 3.0 - 15 27641.893461049 1 14 0 0.0 0.0 0.001039501039501 3.0 - 16 29420.826949329 1 15 0 0.0 0.0 0.0009174311926605 3.0 - 17 31174.345531507 1 16 0 0.0 0.0 0.0008156606851549 3.0 - 18 32902.533891357 1 17 0 0.0 0.0 0.0007299270072992 3.0 - 19 34605.476917677 1 18 0 0.0 0.0 0.0006570302233902 3.0 - 20 36283.259174188 1 19 0 0.0 0.0 0.0005945303210463 3.0 - 21 37935.965371135 1 20 0 0.0 0.0 0.0005405405405405 3.0 - 22 39563.679375974 1 21 0 0.0 0.0 0.0004935834155972 3.0 - 23 41166.484180983 1 22 0 0.0 0.0 0.0004524886877828 3.0 - 24 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