(Using ab initio curve Ab inition potential energy curves and transition dipole moment for ) (X2sigma+ A2pi and b'2 states of MgH 2012) (ground state abinitio PEC are input using morphoring key word) atoms Mg-24 H-1 molecule MgH (Total number of states taken into account) nstates 3 (Total angular momentum quantum - a value or an interval) jrot 0.5 - 59.5 (Defining the integration grid) grid npoints 401 (odd) range 1.0,5.0 type 0 (nsub) end ASSIGN_V_BY_COUNT (heteronuclear atom) symmetry Cs(M) (vmax for different states X-11 A-3 B-4) CONTRACTION vmax 25 30 30 END DIAGONALIZER SYEV (SYEVR) nroots 600 end poten 1 name 'X2Sigma+' lambda 0 symmetry + mult 2 type MLR_DS values V0 0.00000000000000E+00 RE 1.72968500000000E+00 AE 1.11042600000000E+04 RREF 2.73000000000000E+00 P 5.00000000000000E+00 Q 4.00000000000000E+00 N 1.20000000000000E+01 RHO 8.10000000000000E-01 B0 1.15556367361523E+00 B1 1.04962093261742E+00 B2 2.63817902511586E+00 B3 2.01214875161224E+00 B4 -6.09117286821049E-01 B5 3.70026411626933E+00 B6 2.02941266137065E+01 B7 1.50140331466914E+01 B8 -4.38642746020162E+01 B9 -8.05444659579459E+01 B10 -2.47902037004524E+01 B11 3.04217180958468E+01 B12 1.80313015563262E+01 C1 0.00000000000000E+00 C2 0.00000000000000E+00 C3 0.00000000000000E+00 C4 0.00000000000000E+00 C5 0.00000000000000E+00 C6 2.77500000000000E+05 C7 0.00000000000000E+00 C8 3.45400000000000E+06 C9 0.00000000000000E+00 C10 4.61400000000000E+07 end (Ae = Te + De) poten 2 name "A2Pi" lambda 1 mult 2 (2S+1) type EMO units angstroms cm-1 values TE 1.92377063568072E+04 RE 1.67858669391451E+00 AE 3.28000114139982E+04 RREF -1.00000000000000E+00 PL 4.00000000000000E+00 PR 4.00000000000000E+00 NL 5.00000000000000E+00 NR 6.00000000000000E+00 A0 1.64607090412214E+00 A1 1.96933878873182E-01 A2 1.54213898392877E-01 A3 1.04289286048239E-01 A4 1.20327938374724E-01 A5 2.04020010003784E-01 A6 0.00000000000000E+00 end poten 3 name "B2Sigma+" lambda 0 symmetry + mult 2 type bobleroy morphing values RE 2.74659701659970E+00 RREF -1.00000000000000E+00 P 4.00000000000000E+00 NT 8.00000000000000E+00 B0 1.00025281652589E+00 B1 -7.45903976084257E-02 B2 -7.40004310410791E-02 B3 -7.84619789403077E-02 B4 -1.12937449876430E-01 B5 -7.52750965823957E-02 B6 5.82818670419860E-02 B7 -1.02291738156427E-01 B8 -2.34320764993871E-01 BINF 1.07612244257949E+00 end (pi-pi no negative sign in sigma) (pi-sigma one negative sign in sigma) spin-orbit-x 1 2 name "" spin 0.5 0.5 lambda 0 1 sigma -0.5 0.5 factor i (0, 1 or i) 0 -i type polynom morphing units angstroms cm-1 values TE -1.37840109565682E+00 A1 0.00000000000000E+00 A2 0.00000000000000E+00 end spin-orbit-x 3 2 name "" spin 0.5 0.5 lambda 0 1 sigma -0.5 0.5 factor i (0, 1 or i) 0 -i type polynom morphing units angstroms cm-1 values TE 1.98299395683300E+00 A1 0.00000000000000E+00 A2 -3.46437572627256E-01 end spin-orbit-x 2 2 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 factor i (0, 1 or i) -i -i type polynom morphing units angstroms cm-1 values TE 1.14075017192051E+00 A1 0.00000000000000E+00 A2 3.05698542483172E-02 end Lx 2 3 name "" lambda 1 0 spin 0.5 0.5 -i 0 factor i (0, 1 or i) morphing type polynomial values B0 5.88251134385333E-01 B1 0.00000000000000E+00 B2 1.69509527265342E-01 end Lx 1 2 name "" spin 0.5 0.5 lambda 0 1 sigma -0.5 0.5 factor i (0, 1 or i) 0 -i morphing type polynomial values B0 1.09231730652087E+00 B1 0.00000000000000E+00 B2 -1.28127736112908E-01 end bobrot 1 1 name "" spin 0.5 lambda 0 type polynom_decay_24 factor 1.0 (0, 1 or i) values RE 1.72968200000000E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 4.00000000000000E+00 B0 6.41204739765334E-04 B1 5.03463255561743E-04 B2 -1.61226342616645E-03 B3 9.48395030034237E-03 BINF 0.00000000000000E+00 end spin-rot 1 1 name "" spin 0.5 lambda 0 factor 1.0 type polynom_decay_24 values RE 1.67591498104317E+00 BETA 8.00000000000000E-01 GAMMA 0.00000000000000E+00 P 4.00000000000000E+00 B0 1.78359635312318E-04 B1 -4.10947641086355E-03 B2 0.00000000000000E+00 B3 0.00000000000000E+00 BINF 0.00000000000000E+00 end abinitio poten 1 name "X2Sigma+" mult 2 (2S+1) symmetry + lambda 0 type grid units angstroms cm-1 weighting ps1997 0.005 25000.0 values 1 50772.39031 1.008755472 48841.00174 1.017510944 46971.20724 1.026266417 45161.18211 1.035021889 43409.16718 1.043777361 41713.46521 1.052532833 40072.4376 1.061288305 38484.50119 1.070043777 36948.1254 1.07879925 35461.82951 1.087554722 34024.18015 1.096310194 32633.78893 1.105065666 31289.31028 1.113821138 29989.43939 1.12257661 28732.9104 1.131332083 27518.49455 1.140087555 26344.99868 1.148843027 25211.2636 1.157598499 24116.16282 1.166353971 23058.60116 1.175109443 22037.51361 1.183864916 21051.86422 1.192620388 20100.64503 1.20137586 19182.87516 1.210131332 18297.5999 1.218886804 17443.88989 1.227642276 16620.84035 1.236397749 15827.57035 1.245153221 15063.22218 1.253908693 14326.96068 1.262664165 13617.97265 1.271419637 12935.46631 1.280175109 12278.67076 1.288930582 11646.83549 1.297686054 11039.22987 1.306441526 10455.14271 1.315196998 9893.881836 1.32395247 9354.773614 1.332707942 8837.162573 1.341463415 8340.410982 1.350218887 7863.898463 1.358974359 7407.021599 1.367729831 6969.193554 1.376485303 6549.843696 1.385240775 6148.417228 1.393996248 5764.374819 1.40275172 5397.192244 1.411507192 5046.360018 1.420262664 4711.383047 1.429018136 4391.780267 1.437773609 4087.084294 1.446529081 3796.841081 1.455284553 3520.609565 1.464040025 3257.96133 1.472795497 3008.480271 1.481550969 2771.762254 1.490306442 2547.414792 1.499061914 2335.056715 1.507817386 2134.317857 1.516572858 1944.838735 1.52532833 1766.270241 1.534083802 1598.273345 1.542839275 1440.518791 1.551594747 1292.686811 1.560350219 1154.466844 1.569105691 1025.557254 1.577861163 905.6650674 1.586616635 794.5057053 1.595372108 691.8027338 1.60412758 597.2876139 1.612883052 510.6994629 1.621638524 431.7848208 1.630393996 360.2974255 1.639149468 295.9979937 1.647904941 238.6540095 1.656660413 188.0395195 1.665415885 143.9349345 1.674171357 106.1268377 1.682926829 74.4077984 1.691682301 48.57619286 1.700437774 28.43602981 1.709193246 13.79678199 1.717948718 4.473222976 1.72670419 0.285268964 1.735459662 1.057825576 1.744215134 6.620639292 1.752970607 16.80815341 1.761726079 31.4593683 1.770481551 50.4177059 1.779237023 73.53087809 1.787992495 100.650759 1.796747967 131.6332611 1.80550344 166.3382146 1.814258912 204.6292508 1.823014384 246.3736883 1.831769856 291.4424228 1.840525328 339.70982 1.849280801 391.0536116 1.858036273 445.3547943 1.866791745 502.4975317 1.875547217 562.3690592 1.884302689 624.8595913 1.893058161 689.8622323 1.901813634 757.272889 1.910569106 826.9901865 1.919324578 898.9153861 1.92808005 972.952306 1.936835522 1049.007244 1.945590994 1126.988904 1.954346467 1206.808321 1.963101939 1288.378794 1.971857411 1371.615816 1.980612883 1456.437008 1.989368355 1542.762057 1.998123827 1630.512651 2.0068793 1719.612421 2.015634772 1809.986885 2.024390244 1901.563387 2.033145716 1994.271044 2.041901188 2088.040696 2.05065666 2182.804852 2.059412133 2278.497641 2.068167605 2375.054765 2.076923077 2472.413451 2.085678549 2570.51241 2.094434021 2669.291789 2.103189493 2768.693133 2.111944966 2868.659342 2.120700438 2969.134635 2.12945591 3070.06451 2.138211382 3171.39571 2.146966854 3273.076188 2.155722326 3375.055073 2.164477799 3477.282639 2.173233271 3579.710274 2.181988743 3682.290453 2.190744215 3784.976705 2.199499687 3887.723593 2.208255159 3990.486685 2.217010632 4093.22253 2.225766104 4195.888636 2.234521576 4298.44345 2.243277048 4400.846337 2.25203252 4503.057559 2.260787992 4605.03826 2.269543465 4706.75045 2.278298937 4808.156986 2.287054409 4909.221563 2.295809881 5009.908696 2.304565353 5110.183715 2.313320826 5210.012748 2.322076298 5309.362714 2.33083177 5408.201318 2.339587242 5506.49704 2.348342714 5604.219131 2.357098186 5701.33761 2.365853659 5797.823257 2.374609131 5893.647613 2.383364603 5988.782981 2.392120075 6083.20242 2.400875547 6176.879751 2.409631019 6269.789558 2.418386492 6361.907188 2.427141964 6453.208759 2.435897436 6543.67116 2.444652908 6633.272061 2.45340838 6721.989917 2.462163852 6809.803972 2.470919325 6896.694273 2.479674797 6982.64167 2.488430269 7067.627833 2.497185741 7151.635251 2.505941213 7234.647247 2.514696685 7316.647986 2.523452158 7397.622481 2.53220763 7477.556603 2.540963102 7556.43709 2.549718574 7634.251554 2.558474046 7710.988487 2.567229518 7786.637267 2.575984991 7861.188169 2.584740463 7934.632361 2.593495935 8006.961916 2.602251407 8078.16981 2.611006879 8148.249923 2.619762351 8217.197041 2.628517824 8285.006856 2.637273296 8351.675957 2.646028768 8417.201835 2.65478424 8481.582867 2.663539712 8544.818315 2.672295184 8606.908316 2.681050657 8667.85387 2.689806129 8727.656826 2.698561601 8786.31987 2.707317073 8843.846509 2.716072545 8900.241055 2.724828018 8955.508601 2.73358349 9009.655006 2.742338962 9062.686873 2.751094434 9114.61152 2.759849906 9165.436964 2.768605378 9215.17189 2.777360851 9263.825626 2.786116323 9311.408114 2.794871795 9357.929886 2.803627267 9403.402031 2.812382739 9447.836167 2.821138211 9491.244409 2.829893684 9533.639342 2.838649156 9575.033989 2.847404628 9615.441778 2.8561601 9654.876514 2.864915572 9693.352347 2.873671044 9730.88374 2.882426517 9767.485443 2.891181989 9803.172457 2.899937461 9837.960012 2.908692933 9871.863531 2.917448405 9904.898606 2.926203877 9937.080969 2.93495935 9968.426465 2.943714822 9998.951028 2.952470294 10028.67065 2.961225766 10057.60138 2.969981238 10085.75925 2.97873671 10113.16031 2.987492183 10139.82058 2.996247655 10165.75602 3.005003127 10190.98253 3.013758599 10215.51592 3.022514071 10239.37191 3.031269543 10262.5661 3.040025016 10285.11393 3.048780488 10307.03073 3.05753596 10328.33165 3.066291432 10349.03166 3.075046904 10369.14558 3.083802376 10388.68799 3.092557849 10407.67332 3.101313321 10426.11574 3.110068793 10444.02925 3.118824265 10461.42758 3.127579737 10478.32427 3.13633521 10494.7326 3.145090682 10510.66562 3.153846154 10526.13614 3.162601626 10541.15672 3.171357098 10555.73968 3.18011257 10569.89708 3.188868043 10583.64075 3.197623515 10596.98223 3.206378987 10609.93285 3.215134459 10622.50367 3.223889931 10634.70551 3.232645403 10646.54892 3.241400876 10658.04423 3.250156348 10669.20149 3.25891182 10680.03055 3.267667292 10690.54099 3.276422764 10700.74215 3.285178236 10710.64314 3.293933709 10720.25285 3.302689181 10729.57992 3.311444653 10738.63278 3.320200125 10747.41962 3.328955597 10755.94843 3.337711069 10764.22697 3.346466542 10772.2628 3.355222014 10780.06326 3.363977486 10787.63551 3.372732958 10794.98647 3.38148843 10802.12291 3.390243902 10809.05138 3.398999375 10815.77824 3.407754847 10822.3097 3.416510319 10828.65175 3.425265791 10834.81023 3.434021263 10840.79081 3.442776735 10846.59898 3.451532208 10852.24008 3.46028768 10857.71928 3.469043152 10863.04161 3.477798624 10868.21193 3.486554096 10873.23497 3.495309568 10878.11532 3.504065041 10882.85741 3.512820513 10887.46555 3.521575985 10891.94392 3.530331457 10896.29657 3.539086929 10900.52741 3.547842402 10904.64026 3.556597874 10908.63879 3.565353346 10912.52658 3.574108818 10916.30707 3.58286429 10919.98364 3.591619762 10923.55951 3.600375235 10927.03784 3.609130707 10930.42168 3.617886179 10933.71396 3.626641651 10936.91755 3.635397123 10940.03521 3.644152595 10943.06963 3.652908068 10946.02339 3.66166354 10948.89901 3.670419012 10951.69892 3.679174484 10954.42548 3.687929956 10957.08097 3.696685428 10959.66758 3.705440901 10962.18747 3.714196373 10964.64269 3.722951845 10967.03524 3.731707317 10969.36708 3.740462789 10971.64007 3.749218261 10973.85602 3.757973734 10976.0167 3.766729206 10978.1238 3.775484678 10980.17898 3.78424015 10982.18382 3.792995622 10984.13988 3.801751094 10986.04863 3.810506567 10987.91152 3.819262039 10989.72996 3.828017511 10991.50529 3.836772983 10993.23883 3.845528455 10994.93184 3.854283927 10996.58554 3.8630394 10998.20114 3.871794872 10999.77976 3.880550344 11001.32253 3.889305816 11002.83052 3.898061288 11004.30478 3.90681676 11005.7463 3.915572233 11007.15606 3.924327705 11008.53501 3.933083177 11009.88406 3.941838649 11011.2041 3.950594121 11012.49597 3.959349593 11013.76051 3.968105066 11014.99852 3.976860538 11016.21076 3.98561601 11017.398 3.994371482 11018.56095 4.003126954 11019.70033 4.011882427 11020.8168 4.020637899 11021.91103 4.029393371 11022.98364 4.038148843 11024.03527 4.046904315 11025.0665 4.055659787 11026.07792 4.06441526 11027.07007 4.073170732 11028.0435 4.081926204 11028.99873 4.090681676 11029.93628 4.099437148 11030.85661 4.10819262 11031.76022 4.116948093 11032.64756 4.125703565 11033.51907 4.134459037 11034.37519 4.143214509 11035.21632 4.151969981 11036.04287 4.160725453 11036.85523 4.169480926 11037.65377 4.178236398 11038.43887 4.18699187 11039.21086 4.195747342 11039.9701 4.204502814 11040.71692 4.213258286 11041.45162 4.222013759 11042.17453 4.230769231 11042.88595 4.239524703 11043.58615 4.248280175 11044.27543 4.257035647 11044.95405 4.265791119 11045.62228 4.274546592 11046.28037 4.283302064 11046.92856 4.292057536 11047.5671 4.300813008 11048.19622 4.30956848 11048.81613 4.318323952 11049.42706 4.327079425 11050.02921 4.335834897 11050.6228 4.344590369 11051.208 4.353345841 11051.78501 4.362101313 11052.35402 4.370856785 11052.91521 4.379612258 11053.46874 4.38836773 11054.01479 4.397123202 11054.5535 4.405878674 11055.08506 4.414634146 11055.60959 4.423389619 11056.12725 4.432145091 11056.63819 4.440900563 11057.14253 4.449656035 11057.64042 4.458411507 11058.13198 4.467166979 11058.61734 4.475922452 11059.09661 4.484677924 11059.56993 4.493433396 11060.03739 4.502188868 11060.49912 4.51094434 11060.95522 4.519699812 11061.40579 4.528455285 11061.85094 4.537210757 11062.29075 4.545966229 11062.72534 4.554721701 11063.15479 4.563477173 11063.57918 4.572232645 11063.99861 4.580988118 11064.41316 4.58974359 11064.82292 4.598499062 11065.22796 4.607254534 11065.62835 4.616010006 11066.02418 4.624765478 11066.41552 4.633520951 11066.80244 4.642276423 11067.18501 4.651031895 11067.56329 4.659787367 11067.93735 4.668542839 11068.30725 4.677298311 11068.67306 4.686053784 11069.03484 4.694809256 11069.39264 4.703564728 11069.74653 4.7123202 11070.09655 4.721075672 11070.44276 4.729831144 11070.78522 4.738586617 11071.12397 4.747342089 11071.45907 4.756097561 11071.79057 4.764853033 11072.11851 4.773608505 11072.44294 4.782363977 11072.76391 4.79111945 11073.08146 4.799874922 11073.39564 4.808630394 11073.70648 4.817385866 11074.01403 4.826141338 11074.31833 4.834896811 11074.61942 4.843652283 11074.91734 4.852407755 11075.21213 4.861163227 11075.50382 4.869918699 11075.79245 4.878674171 11076.07807 4.887429644 11076.36069 4.896185116 11076.64037 4.904940588 11076.91712 4.91369606 11077.19099 4.922451532 11077.46201 4.931207004 11077.73021 4.939962477 11077.99563 4.948717949 11078.25828 4.957473421 11078.51821 4.966228893 11078.77544 4.974984365 11079.03001 4.983739837 11079.28194 4.99249531 11079.53126 5.001250782 11079.77799 5.010006254 11080.02218 5.018761726 11080.26384 5.027517198 11080.503 5.03627267 11080.73969 5.045028143 11080.97393 5.053783615 11081.20575 5.062539087 11081.43517 5.071294559 11081.66223 5.080050031 11081.88694 5.088805503 11082.10933 5.097560976 11082.32942 5.106316448 11082.54724 5.11507192 11082.7628 5.123827392 11082.97615 5.132582864 11083.18728 5.141338336 11083.39624 5.150093809 11083.60304 5.158849281 11083.8077 5.167604753 11084.01025 5.176360225 11084.2107 5.185115697 11084.40908 5.193871169 11084.60541 5.202626642 11084.79971 5.211382114 11084.992 5.220137586 11085.1823 5.228893058 11085.37063 5.23764853 11085.55702 5.246404003 11085.74147 5.255159475 11085.92401 5.263914947 11086.10467 5.272670419 11086.28345 5.281425891 11086.46038 5.290181363 11086.63547 5.298936836 11086.80875 5.307692308 11086.98024 5.31644778 11087.14994 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11104.14462 11.93558474 11104.14509 11.94434021 11104.14557 11.95309568 11104.14604 11.96185116 11104.14651 11.97060663 11104.14698 11.9793621 11104.14744 11.98811757 11104.1479 11.99687305 11104.14836 12.00562852 11104.14882 12.01438399 11104.14927 12.02313946 11104.14972 12.03189493 11104.15017 12.04065041 11104.15062 12.04940588 11104.15107 12.05816135 11104.15151 12.06691682 11104.15195 12.0756723 11104.15239 12.08442777 11104.15282 12.09318324 11104.15326 12.10193871 11104.15369 12.11069418 11104.15412 12.11944966 11104.15454 12.12820513 11104.15497 12.1369606 11104.15539 12.14571607 11104.15581 12.15447154 11104.15623 12.16322702 11104.15664 12.17198249 11104.15706 12.18073796 11104.15747 12.18949343 11104.15788 12.19824891 11104.15829 12.20700438 11104.15869 12.21575985 11104.15909 12.22451532 11104.15949 12.23327079 11104.15989 12.24202627 11104.16029 12.25078174 11104.16068 12.25953721 11104.16108 12.26829268 11104.16147 12.27704816 11104.16186 12.28580363 11104.16224 12.2945591 11104.16263 12.30331457 11104.16301 12.31207004 11104.16339 12.32082552 11104.16377 12.32958099 11104.16415 12.33833646 11104.16452 12.34709193 11104.1649 12.3558474 11104.16527 12.36460288 11104.16564 12.37335835 11104.166 12.38211382 11104.16637 12.39086929 11104.16673 12.39962477 11104.16709 12.40838024 11104.16745 12.41713571 11104.16781 12.42589118 11104.16817 12.43464665 11104.16852 12.44340213 11104.16888 12.4521576 11104.16923 12.46091307 11104.16958 12.46966854 11104.16992 12.47842402 11104.17027 12.48717949 11104.17061 12.49593496 11104.17095 12.50469043 11104.1713 12.5134459 11104.17163 12.52220138 11104.17197 12.53095685 11104.17231 12.53971232 11104.17264 12.54846779 11104.17297 12.55722326 11104.1733 12.56597874 11104.17363 12.57473421 11104.17396 12.58348968 11104.17428 12.59224515 11104.17461 12.60100063 11104.17493 12.6097561 11104.17525 12.61851157 11104.17557 12.62726704 11104.17589 12.63602251 11104.1762 12.64477799 11104.17651 12.65353346 11104.17683 12.66228893 11104.17714 12.6710444 11104.17745 12.67979987 11104.17776 12.68855535 11104.17806 12.69731082 11104.17837 12.70606629 11104.17867 12.71482176 11104.17897 12.72357724 11104.17927 12.73233271 11104.17957 12.74108818 11104.17987 12.74984365 11104.18016 12.75859912 11104.18046 12.7673546 11104.18075 12.77611007 11104.18104 12.78486554 11104.18133 12.79362101 11104.18162 12.80237649 11104.18191 12.81113196 11104.1822 12.81988743 11104.18248 12.8286429 11104.18276 12.83739837 11104.18305 12.84615385 11104.18333 12.85490932 11104.1836 12.86366479 11104.18388 12.87242026 11104.18416 12.88117573 11104.18443 12.88993121 11104.18471 12.89868668 11104.18498 12.90744215 11104.18525 12.91619762 11104.18552 12.9249531 11104.18579 12.93370857 11104.18605 12.94246404 11104.18632 12.95121951 11104.18658 12.95997498 11104.18685 12.96873046 11104.18711 12.97748593 11104.18737 12.9862414 11104.18763 12.99499687 11104.18789 13.00375235 11104.18814 13.01250782 11104.1884 13.02126329 11104.18865 13.03001876 11104.18891 13.03877423 11104.18916 13.04752971 11104.18941 13.05628518 11104.18966 13.06504065 11104.18991 13.07379612 11104.19015 13.08255159 11104.1904 13.09130707 11104.19064 13.10006254 11104.19089 13.10881801 11104.19113 13.11757348 11104.19137 13.12632896 11104.19161 13.13508443 11104.19185 13.1438399 11104.19209 13.15259537 11104.19232 13.16135084 11104.19256 13.17010632 11104.19279 13.17886179 11104.19303 13.18761726 11104.19326 13.19637273 11104.19349 13.20512821 11104.19372 13.21388368 11104.19395 13.22263915 11104.19418 13.23139462 11104.1944 13.24015009 11104.19463 13.24890557 11104.19485 13.25766104 11104.19508 13.26641651 11104.1953 13.27517198 11104.19552 13.28392745 11104.19574 13.29268293 11104.19596 13.3014384 11104.19618 13.31019387 11104.19639 13.31894934 11104.19661 13.32770482 11104.19683 13.33646029 11104.19704 13.34521576 11104.19725 13.35397123 11104.19746 13.3627267 11104.19768 13.37148218 11104.19789 13.38023765 11104.19809 13.38899312 11104.1983 13.39774859 11104.19851 13.40650407 11104.19872 13.41525954 11104.19892 13.42401501 11104.19913 13.43277048 11104.19933 13.44152595 11104.19953 13.45028143 11104.19973 13.4590369 11104.19993 13.46779237 11104.20013 13.47654784 11104.20033 13.48530331 11104.20053 13.49405879 11104.20073 13.50281426 11104.20092 13.51156973 11104.20112 13.5203252 11104.20131 13.52908068 11104.2015 13.53783615 11104.2017 13.54659162 11104.20189 13.55534709 11104.20208 13.56410256 11104.20227 13.57285804 11104.20246 13.58161351 11104.20264 13.59036898 11104.20283 13.59912445 11104.20302 13.60787992 11104.2032 13.6166354 11104.20339 13.62539087 11104.20357 13.63414634 11104.20375 13.64290181 11104.20393 13.65165729 11104.20411 13.66041276 11104.2043 13.66916823 11104.20447 13.6779237 11104.20465 13.68667917 11104.20483 13.69543465 11104.20501 13.70419012 11104.20518 13.71294559 11104.20536 13.72170106 11104.20553 13.73045654 11104.20571 13.73921201 11104.20588 13.74796748 11104.20605 13.75672295 11104.20622 13.76547842 11104.20639 13.7742339 11104.20656 13.78298937 11104.20673 13.79174484 11104.2069 13.80050031 11104.20707 13.80925578 11104.20723 13.81801126 11104.2074 13.82676673 11104.20757 13.8355222 11104.20773 13.84427767 11104.20789 13.85303315 11104.20806 13.86178862 11104.20822 13.87054409 11104.20838 13.87929956 11104.20854 13.88805503 11104.2087 13.89681051 11104.20886 13.90556598 11104.20902 13.91432145 11104.20918 13.92307692 11104.20933 13.9318324 11104.20949 13.94058787 11104.20965 13.94934334 11104.2098 13.95809881 11104.20996 13.96685428 11104.21011 13.97560976 11104.21026 13.98436523 11104.21041 13.9931207 11104.21057 14.00187617 11104.21072 14.01063164 11104.21087 14.01938712 11104.21102 14.02814259 11104.21117 14.03689806 11104.21131 14.04565353 11104.21146 14.05440901 11104.21161 14.06316448 11104.21175 14.07191995 11104.2119 14.08067542 11104.21204 14.08943089 11104.21219 14.09818637 11104.21233 14.10694184 11104.21248 14.11569731 11104.21262 14.12445278 11104.21276 14.13320826 11104.2129 14.14196373 11104.21304 14.1507192 11104.21318 14.15947467 11104.21332 14.16823014 11104.21346 14.17698562 11104.2136 14.18574109 11104.21373 14.19449656 11104.21387 14.20325203 11104.21401 14.2120075 11104.21414 14.22076298 11104.21428 14.22951845 11104.21441 14.23827392 11104.21455 14.24702939 11104.21468 14.25578487 11104.21481 14.26454034 11104.21494 14.27329581 11104.21508 14.28205128 11104.21521 14.29080675 11104.21534 14.29956223 11104.21547 14.3083177 11104.2156 14.31707317 11104.21573 14.32582864 11104.21585 14.33458412 11104.21598 14.34333959 11104.21611 14.35209506 11104.21623 14.36085053 11104.21636 14.369606 11104.21649 14.37836148 11104.21661 14.38711695 11104.21673 14.39587242 11104.21686 14.40462789 11104.21698 14.41338336 11104.2171 14.42213884 11104.21723 14.43089431 11104.21735 14.43964978 11104.21747 14.44840525 11104.21759 14.45716073 11104.21771 14.4659162 11104.21783 14.47467167 11104.21795 14.48342714 11104.21807 14.49218261 11104.21818 14.50093809 11104.2183 14.50969356 11104.21842 14.51844903 11104.21853 14.5272045 11104.21865 14.53595997 11104.21877 14.54471545 11104.21888 14.55347092 11104.21899 14.56222639 11104.21911 14.57098186 11104.21922 14.57973734 11104.21933 14.58849281 11104.21945 14.59724828 11104.21956 14.60600375 11104.21967 14.61475922 11104.21978 14.6235147 11104.21989 14.63227017 11104.22 14.64102564 11104.22011 14.64978111 11104.22022 14.65853659 11104.22033 14.66729206 11104.22044 14.67604753 11104.22055 14.684803 11104.22065 14.69355847 11104.22076 14.70231395 11104.22087 14.71106942 11104.22097 14.71982489 11104.22108 14.72858036 11104.22118 14.73733583 11104.22129 14.74609131 11104.22139 14.75484678 11104.22149 14.76360225 11104.2216 14.77235772 11104.2217 14.7811132 11104.2218 14.78986867 11104.22191 14.79862414 11104.22201 14.80737961 11104.22211 14.81613508 11104.22221 14.82489056 11104.22231 14.83364603 11104.22241 14.8424015 11104.22251 14.85115697 11104.22261 14.85991245 11104.22271 14.86866792 11104.2228 14.87742339 11104.2229 14.88617886 11104.223 14.89493433 11104.2231 14.90368981 11104.22319 14.91244528 11104.22329 14.92120075 11104.22338 14.92995622 11104.22348 14.93871169 11104.22357 14.94746717 11104.22367 14.95622264 11104.22376 14.96497811 11104.22386 14.97373358 11104.22395 14.98248906 11104.22404 14.99124453 11104.22413 15 11104.22423 end (Shayesteh CPL 2012 ab initio MRCI/aug-cc-pCVQZ) abinitio poten 2 name "A2Pi" mult 2 (2S+1) lambda 1 type grid units bohr cm-1 values 2.20 40636.058 2.30 35102.323 2.40 30696.349 2.50 27233.160 2.60 24556.501 2.70 22535.005 2.80 21058.349 2.90 20031.707 3.00 19376.659 3.05 19167.295 3.10 19026.642 3.15 18947.803 3.20 18924.160 3.25 18950.287 3.29 19003.333 3.30 19020.884 3.35 19131.160 3.40 19276.850 3.45 19454.090 3.50 19659.073 3.60 20139.237 3.70 20693.426 3.80 21301.142 3.90 21944.938 4.00 22609.958 4.20 23954.900 4.40 25257.325 4.60 26463.652 4.80 27541.382 5.00 28475.201 5.20 29263.548 5.40 29914.813 5.60 30443.561 5.80 30867.141 6.00 31203.172 6.20 31469.518 6.40 31675.683 6.60 31838.246 6.80 31965.319 7.00 32064.641 7.30 32174.605 7.60 32250.921 8.00 32318.095 8.50 32367.966 9.00 32396.375 9.50 32413.035 10.0 32423.172 11.0 32433.612 12.0 32438.321 14.0 32441.998 16.0 32443.239 20.0 32443.959 end abinitio poten 3 name "B'2Sigma+" mult 2 (2S+1) symmetry + lambda 0 type grid units angstroms cm-1 weighting ps1997 0.005 40000.0 values 1.5832 34136.99158 1.6217 33164.77452 1.6602 32248.04894 1.6987 31383.64753 1.7372 30568.58378 1.77570658 29799.91408 1.790676694 29513.067 1.806429186 29218.2234 1.822982586 28915.93462 1.840366023 28606.60445 1.858618218 28290.52913 1.877879286 27967.92892 1.898261614 27638.97189 1.919867297 27303.7912 1.942803474 26962.49665 1.967196414 26615.18162 1.977395728 26474.58826 1.987865212 26333.04917 1.9986184 26190.56859 2.009670418 26047.15044 2.021038208 25902.79825 2.032740786 25757.5152 2.044799542 25611.30403 2.05723861 25464.1671 2.070085318 25316.10628 2.083370745 25167.12303 2.097130432 25017.21832 2.11140529 24866.39267 2.126242787 24714.64613 2.141698518 24561.97834 2.157838338 24408.38852 2.174741285 24253.87554 2.192503718 24098.43799 2.211245312 23942.07421 2.231118032 23784.78247 2.252320099 23626.561 2.27511879 23467.4082 2.299889992 23307.32274 2.327192427 23146.30383 2.3579229 22984.35135 2.393696483 22821.46615 2.438053683 22657.65031 2.503208683 22492.90744 2.593855787 22410.19 2.68690751 22492.90744 2.756973265 22657.65031 2.806391624 22821.46615 2.847392091 22984.35135 2.883527681 23146.30383 2.916423499 23307.32274 2.946984218 23467.4082 2.97577456 23626.561 3.003174812 23784.78247 3.029455316 23942.07421 3.05481625 24098.43799 3.079410651 24253.87554 3.103358581 24408.38852 3.126756283 24561.97834 3.149682343 24714.64613 3.172201973 24866.39267 3.194370077 25017.21832 3.216233493 25167.12303 3.237832668 25316.10628 3.25920294 25464.1671 3.280375511 25611.30403 3.301378223 25757.5152 3.322236164 25902.79825 3.342972148 26047.15044 3.363607104 26190.56859 3.384160394 26333.04917 3.404650059 26474.58826 3.425093035 26615.18162 3.476099215 26962.49665 3.527141521 27303.7912 3.578428059 27638.97189 3.630151355 27967.92892 3.682493064 28290.52913 3.735628311 28606.60445 3.789730921 28915.93462 3.845130409 29218.2234 3.902255941 29513.067 3.961684832 29799.91408 end (pi-pi no negative sign in sigma) (pi-sigma one negative sign in sigma) abinitio spin-orbit-x 1 2 name "" spin 0.5 0.5 lambda 0 1 sigma -0.5 0.5 factor i (0, 1 or i) 0 -i type grid units angstroms cm-1 values 1.10 16.094607 1.20 14.975661 1.30 14.095436 1.35 13.720111 1.40 13.379327 1.45 13.067547 1.48 12.893181 1.50 12.782261 1.53 12.624580 1.55 12.524492 1.58 12.381733 1.60 12.290576 1.63 12.158059 1.65 12.071376 1.68 11.942227 1.70 11.855988 1.75 11.637626 1.77 11.548767 1.80 11.413532 1.83 11.275839 1.85 11.181066 1.87 11.086612 1.93 10.795623 1.95 10.695913 1.97 10.594741 2.00 10.439992 2.03 10.281646 2.05 10.176973 2.08 10.011815 2.10 9.899255 2.13 9.726534 2.15 9.608684 2.20 9.304047 2.25 8.984345 2.30 8.648607 2.35 8.296426 2.40 7.927781 2.45 7.543226 2.50 7.144000 2.55 6.732100 2.60 6.310650 2.65 5.882666 2.70 5.452823 2.75 5.026046 2.80 4.607263 2.85 4.201493 2.90 3.813188 2.95 3.446038 3.00 3.102742 3.05 2.785017 3.10 2.493605 3.15 2.228391 3.20 1.988631 3.30 1.424644 3.40 1.172684 3.45 1.065614 3.50 0.968944 3.60 0.802301 3.65 0.730119 3.70 0.664174 3.75 0.603752 3.80 0.548533 3.85 0.497808 3.90 0.451115 3.95 0.408639 4.00 0.369642 4.10 0.301593 4.20 0.245303 4.30 0.199017 4.40 0.161063 4.50 0.130113 4.60 0.104845 4.70 0.084350 4.80 0.067685 4.90 0.054205 5.00 0.043367 end abinitio spin-orbit-x 3 2 name "" spin 0.5 0.5 lambda 0 1 sigma -0.5 0.5 factor i (0, 1 or i) 0 -i type grid units angstroms cm-1 values 1.10 -3.277009 1.20 -2.829047 1.30 -2.188028 1.35 -1.790368 1.40 -1.340402 1.45 -0.814093 1.48 -0.452575 1.50 -0.192844 1.53 0.217153 1.55 0.497246 1.58 0.911795 1.60 1.176142 1.63 1.545491 1.65 1.771536 1.68 2.080915 1.70 2.269448 1.75 2.691720 1.77 2.845647 1.80 3.064728 1.83 3.272890 1.85 3.408295 1.87 3.539003 1.93 3.917368 1.95 4.039977 1.97 4.161208 2.00 4.340808 2.03 4.518049 2.05 4.636772 2.08 4.811134 2.10 4.926329 2.13 5.097594 2.15 5.210759 2.20 5.490038 2.25 5.763813 2.30 6.031199 2.35 6.291149 2.40 6.542326 2.45 6.783085 2.50 7.011595 2.55 7.225815 2.60 7.423791 2.65 7.603607 2.70 7.763751 2.75 7.903357 2.80 8.021968 2.85 8.120289 2.90 8.199728 2.95 8.262428 3.00 8.311051 3.05 8.348582 3.10 8.378104 3.15 8.402640 3.20 8.424922 3.30 8.719550 3.40 8.782788 3.45 8.822810 3.50 8.868884 3.60 8.978240 3.65 9.040728 3.70 9.107620 3.75 9.178177 3.80 9.251465 3.85 9.326757 3.90 9.403153 3.95 9.479616 4.00 9.555503 4.10 9.702439 4.20 9.838826 4.30 9.961265 4.40 10.068149 4.50 10.159480 4.60 10.236484 4.70 10.300932 4.80 10.354694 4.90 10.399476 5.00 10.436749 end abinitio spin-orbit-x 2 2 name "" spin 0.5 0.5 lambda 1 1 sigma 0.5 0.5 factor i (0, 1 or i) -i -i type grid units angstroms cm-1 values 1.10 -13.857787 1.20 -13.627105 1.30 -13.592858 1.35 -13.644483 1.40 -13.746157 1.45 -13.901076 1.48 -14.017900 1.50 -14.103017 1.53 -14.235248 1.55 -14.322116 1.58 -14.443158 1.60 -14.514969 1.63 -14.607702 1.65 -14.659513 1.68 -14.724078 1.70 -14.759659 1.75 -14.828767 1.77 -14.850329 1.80 -14.877633 1.83 -14.899846 1.85 -14.912753 1.87 -14.923221 1.93 -14.944024 1.95 -14.947471 1.97 -14.949130 2.00 -14.948169 2.03 -14.942888 2.05 -14.940490 2.08 -14.927229 2.10 -14.915679 2.13 -14.894128 2.15 -14.876856 2.20 -14.823128 2.25 -14.754015 2.30 -14.668978 2.35 -14.568387 2.40 -14.452966 2.45 -14.323947 2.50 -14.183033 2.55 -14.032316 2.60 -13.874311 2.65 -13.711206 2.70 -13.545691 2.75 -13.380230 2.80 -13.216891 2.85 -13.057650 2.90 -12.904087 2.95 -12.757446 3.00 -12.618627 3.05 -12.488231 3.10 -12.366585 3.15 -12.253795 3.20 -12.149772 3.30 -11.786006 3.40 -11.629946 3.45 -11.565095 3.50 -11.508379 3.60 -11.416173 3.65 -11.379359 3.70 -11.347810 3.75 -11.320848 3.80 -11.297632 3.85 -11.277759 3.90 -11.260741 3.95 -11.245827 4.00 -11.232921 4.10 -11.211675 4.20 -11.195085 4.30 -11.181987 4.40 -11.171594 4.50 -11.163302 4.60 -11.156714 4.70 -11.151483 4.80 -11.147362 4.90 -11.144131 5.00 -11.141613 end abinitio Lx 2 3 name "" lambda 1 0 spin 0.5 0.5 -i 0 factor i (0, 1 or i) type grid values 1.10 0.509584 1.20 0.518703 1.30 0.529426 1.35 0.533980 1.40 0.536678 1.45 0.535735 1.48 0.532366 1.50 0.528598 1.53 0.520469 1.55 0.513503 1.58 0.501337 1.60 0.492613 1.63 0.479572 1.65 0.471400 1.68 0.460503 1.70 0.454328 1.75 0.442938 1.77 0.439929 1.80 0.436934 1.83 0.435594 1.85 0.435539 1.87 0.436101 1.93 0.441119 1.95 0.443798 1.97 0.446938 2.00 0.452467 2.03 0.458927 2.05 0.463724 2.08 0.471625 2.10 0.477345 2.13 0.486575 2.15 0.493148 2.20 0.510971 2.25 0.530655 2.30 0.552026 2.35 0.574882 2.40 0.598988 2.45 0.624064 2.50 0.649784 2.55 0.675776 2.60 0.701635 2.65 0.726937 2.70 0.751260 2.75 0.774217 2.80 0.795481 2.85 0.814812 2.90 0.832070 2.95 0.847218 3.00 0.860316 3.05 0.871496 3.10 0.880947 3.15 0.888897 3.20 0.895576 3.30 0.932164 3.40 0.937739 3.45 0.940096 3.50 0.942294 3.60 0.946474 3.65 0.948541 3.70 0.950629 3.75 0.952750 3.80 0.954915 3.85 0.957116 3.90 0.959345 3.95 0.961595 4.00 0.963843 4.10 0.968259 4.20 0.972427 4.30 0.976190 4.40 0.979438 4.50 0.982120 4.60 0.984252 4.70 0.985898 4.80 0.987145 4.90 0.988079 5.00 0.988774 end abinitio Lx 1 2 name "" spin 0.5 0.5 lambda 0 1 sigma -0.5 0.5 factor i (0, 1 or i) 0 -i type grid values 1.10 0.782750 1.20 0.779024 1.30 0.779534 1.35 0.780904 1.40 0.782815 1.45 0.785139 1.48 0.786680 1.50 0.787743 1.53 0.789332 1.55 0.790360 1.58 0.791765 1.60 0.792574 1.63 0.793557 1.65 0.794045 1.68 0.794535 1.70 0.794714 1.75 0.794723 1.77 0.794572 1.80 0.794197 1.83 0.793644 1.85 0.793173 1.87 0.792618 1.93 0.790385 1.95 0.789428 1.97 0.788351 2.00 0.786489 2.03 0.784300 2.05 0.782641 2.08 0.779822 2.10 0.777704 2.13 0.774138 2.15 0.771481 2.20 0.763756 2.25 0.754306 2.30 0.742905 2.35 0.729341 2.40 0.713422 2.45 0.695001 2.50 0.673994 2.55 0.650395 2.60 0.624298 2.65 0.595906 2.70 0.565537 2.75 0.533608 2.80 0.500616 2.85 0.467102 2.90 0.433612 2.95 0.400655 3.00 0.368676 3.05 0.338032 3.10 0.308987 3.15 0.281716 3.20 0.256311 3.30 0.177593 3.40 0.143843 3.45 0.129574 3.50 0.116731 3.60 0.094729 3.65 0.085321 3.70 0.076836 3.75 0.069184 3.80 0.062286 3.85 0.056067 3.90 0.050462 3.95 0.045414 4.00 0.040865 4.10 0.033078 4.20 0.026760 4.30 0.021632 4.40 0.017469 4.50 0.014089 4.60 0.011348 4.70 0.009126 4.80 0.007329 4.90 0.005879 5.00 0.004710 end (Yadin 2012 X-X DMC) dipole 1 1 name "" spin 0.5 0.5 lambda 0 0 type grid units angstroms debye values 0.50 0.4782367489 0.60 0.5087746340 0.70 0.4906132390 0.80 0.4311416934 0.90 0.3418024595 1.00 0.2203890878 1.10 0.0669887319 1.20 -0.1150271144 1.30 -0.3213031840 1.40 -0.5469478709 1.50 -0.7869309026 1.60 -1.0361057791 1.70 -1.2888455091 1.73 -1.3644141726 1.80 -1.5385867835 1.90 -1.7773597057 2.00 -1.9953083598 2.10 -2.1802367458 2.20 -2.3173306098 2.30 -2.3894345790 2.40 -2.3785086574 2.50 -2.2686866436 2.60 -2.0416802801 2.70 -1.7445300000 2.78 -1.5092703862 2.80 -1.4537440898 2.85 -1.3164944247 2.90 -1.1836791768 3.00 -0.9397081392 3.10 -0.7323551846 3.20 -0.5637662063 3.30 -0.4308423386 3.50 -0.2498229141 3.60 -0.1905220520 3.70 -0.1457911041 3.90 -0.0866696438 3.95 -0.0763971543 4.00 -0.0585100000 4.05 -0.0515000000 4.10 -0.0454200000 end (Shayesteh CPL 2012 A-A DMC) dipole 2 2 name "" spin 0.5 0.5 lambda 1 1 type grid units bohr ea0 values 2.20 -0.984518 2.30 -0.997180 2.40 -1.008801 2.50 -1.019351 2.60 -1.028717 2.70 -1.036745 2.80 -1.043270 2.90 -1.048199 3.00 -1.051312 3.05 -1.052125 3.10 -1.052411 3.15 -1.052152 3.20 -1.051343 3.25 -1.049942 3.29 -1.048390 3.30 -1.047932 3.35 -1.045288 3.40 -1.041978 3.45 -1.037967 3.50 -1.033234 3.60 -1.021484 3.70 -1.006512 3.80 -0.988136 3.90 -0.966210 4.00 -0.940646 4.20 -0.878646 4.40 -0.803110 4.60 -0.716736 4.80 -0.623761 5.00 -0.529382 5.20 -0.438743 5.40 -0.355964 5.60 -0.283573 5.80 -0.222486 6.00 -0.172368 6.20 -0.132037 6.40 -0.100284 6.60 -0.075398 6.80 -0.056101 7.00 -0.041227 7.30 -0.025171 7.60 -0.014493 8.00 -0.005722 8.50 -0.000014 9.00 0.002544 9.50 0.003507 10.0 0.003682 11.0 0.003197 12.0 0.002500 14.0 0.001453 16.0 0.000871 20.0 0.000360 end (Shayesteh CPL 2012 B-B DMC) dipole 3 3 name "" spin 0.5 0.5 lambda 0 0 type grid units bohr ea0 values 2.20 -2.590312 2.30 -2.546200 2.40 -2.495376 2.50 -2.417656 2.60 -2.227449 2.70 -1.708388 2.80 -0.798316 2.90 -0.029651 3.00 0.425633 3.05 0.579259 3.10 0.699515 3.15 0.793975 3.20 0.867827 3.25 0.923562 3.29 0.956550 3.30 0.963201 3.35 0.989275 3.40 1.003785 3.45 1.008628 3.50 1.005467 3.60 0.980153 3.70 0.935810 3.80 0.877581 3.90 0.808686 4.00 0.731099 4.20 0.553859 4.40 0.349212 4.60 0.116550 4.80 -0.144651 5.00 -0.430721 5.20 -0.731031 5.40 -1.028818 5.60 -1.306000 5.80 -1.548546 6.00 -1.748721 6.20 -1.904142 6.40 -2.014703 6.60 -2.082348 6.80 -2.108652 7.00 -2.095491 7.30 -2.007006 7.60 -1.846912 8.00 -1.554609 8.50 -1.144181 9.00 -0.777475 9.50 -0.502207 10.0 -0.316144 11.0 -0.123193 12.0 -0.049237 14.0 -0.009550 16.0 -0.002915 20.0 -0.000829 end (Shayesteh CPL 2012 A-X DMC) dipole 2 1 name "" spin 0.5 0.5 lambda 1 0 type grid units bohr ea0 values 2.20 1.352655 2.30 1.354208 2.40 1.351603 2.50 1.345595 2.60 1.336683 2.70 1.325193 2.80 1.311408 2.90 1.295832 3.00 1.278523 3.05 1.269259 3.10 1.259616 3.15 1.249619 3.20 1.239316 3.25 1.228673 3.29 1.219932 3.30 1.217699 3.35 1.206390 3.40 1.194726 3.45 1.182684 3.50 1.170266 3.60 1.144226 3.70 1.116497 3.80 1.086982 3.90 1.055590 4.00 1.022243 4.20 0.949515 4.40 0.868738 4.60 0.780666 4.80 0.686824 5.00 0.590942 5.20 0.496249 5.40 0.407221 5.60 0.327483 5.80 0.258972 6.00 0.202149 6.20 0.156165 6.40 0.119861 6.60 0.091412 6.80 0.069383 7.00 0.052450 7.30 0.034242 7.60 0.022191 8.00 0.012308 8.50 0.005785 9.00 0.002658 9.50 0.001190 10.0 0.000515 11.0 0.000084 12.0 0.000008 14.0 -0.000001 16.0 0.000000 20.0 0.000000 end (Shayesteh CPL 2012 B-X DMC) dipole 3 1 name "" spin 0.5 0.5 lambda 0 0 type grid units bohr ea0 values 2.20 -0.208442 2.30 -0.217891 2.40 -0.239919 2.50 -0.287623 2.60 -0.381999 2.70 -0.527715 2.80 -0.658041 2.90 -0.669077 3.00 -0.572921 3.05 -0.499494 3.10 -0.416108 3.15 -0.327933 3.20 -0.239733 3.25 -0.154279 3.29 -0.089272 3.30 -0.073410 3.35 0.001824 3.40 0.071309 3.45 0.135319 3.50 0.194220 3.60 0.299139 3.70 0.390614 3.80 0.472432 3.90 0.547524 4.00 0.618020 4.20 0.750553 4.40 0.876199 4.60 0.994476 4.80 1.099477 5.00 1.181359 5.20 1.230100 5.40 1.240398 5.60 1.214482 5.80 1.160611 6.00 1.089005 6.20 1.008220 6.40 0.925178 6.60 0.842732 6.80 0.763028 7.00 0.686905 7.30 0.580039 7.60 0.482230 8.00 0.366675 8.50 0.248445 9.00 0.160710 9.50 0.100471 10.0 0.061439 11.0 0.022188 12.0 0.007831 14.0 0.000940 16.0 0.000108 20.0 0.000001 end (Shayesteh CPL 2012 A-B DMC) dipole 2 3 name "" spin 0.5 0.5 lambda 1 0 type grid units bohr ea0 values 2.20 1.882414 2.30 1.878704 2.40 1.864021 2.50 1.828938 2.60 1.747760 2.70 1.572809 2.80 1.297917 2.90 1.049391 3.00 0.864540 3.05 0.785288 3.10 0.711719 3.15 0.642826 3.20 0.578181 3.25 0.518219 3.29 0.473921 3.30 0.463455 3.35 0.413712 3.40 0.368848 3.45 0.328463 3.50 0.292058 3.60 0.229395 3.70 0.177416 3.80 0.133333 3.90 0.095061 4.00 0.061076 4.20 0.001943 4.40 -0.049200 4.60 -0.094012 4.80 -0.131828 5.00 -0.160857 5.20 -0.178906 5.40 -0.185100 5.60 -0.180393 5.80 -0.167183 6.00 -0.148538 6.20 -0.127217 6.40 -0.105580 6.60 -0.084885 6.80 -0.066068 7.00 -0.049575 7.30 -0.029508 7.60 -0.014869 8.00 -0.002654 8.50 0.003979 9.00 0.005074 9.50 0.003913 10.0 0.002274 11.0 -0.000094 12.0 -0.001027 14.0 -0.001112 16.0 -0.000772 20.0 -0.000350 end INTENSITY absorption thresh_intes 1e-70 thresh_line 1e-70 thresh_dipole 1e-7 temperature 2000.0 selection (rules) 1 1 linelist 24Mg-1H_20nov2021 Lande gns 2 J, 0.5, 59.5 freq-window 0.0, 30000.0 energy low -0.001, 13500.00, upper -0.00, 30000.0 END