atoms P N molecule PN (Total number of states taken into account) nstates 2 (Total angular momentum quantum - a value or an interval) jrot 0 - 100 (Defining the integration grid) grid npoints 701 (odd) range 1, 5.00 type 0 (nsub) end symmetry Cs(M) ASSIGN_V_BY_COUNT PRINT_PECS_AND_COUPLINGS_TO_FILE CONTRACTION vib vmax 63, 74 END (intensities) intensity on absorption bound overlap lande thresh_intes -1e-55 temperature 3000 (K) nspin 0.5 1.0 linelist PN_withmed J 0, 210 freq-window 0.0 100000.0 energy low 0.0 40000, upper 0.0,82500 end (potentials) (Taken and then fited from L. Yorke, S. Yurchenko, et .al 2013 "A high temperature line list for phosphorus nitride") poten 1 name "X1Sigma+" symmetry + lambda 0 mult 1 type EHH values V0 0.00000000000000E+00 RE 1.49080790732495e+00 fit ( 1.49081287035740e+00) DE 0.519274276353915047D+05 alpha 2.21883720596927e+00 ( 2.21879954515302e-01) c 9.16863781569555e-02 ( 9.48616297258670e-01) B1 1.03671763872010e+00 fit ( 1.02835978220929e+00) B2 5.62629335967301e-01 fit ( 6.82009253734449e-01) B3 3.06464264855079e-02 fit ( -4.92898940056441e-02) B4 8.75389317277965e-03 ( 5.07987533685032e-02) end POTEN 2 name A1Pi lambda 1 mult 1 type grid type EMO Values V0 3.98079660175694E+04 RE 1.54673590571988e+00 fit ( 1.54681653484983e+00) DE 8.25000000000000E+04 RREF -1.00000000000000E+00 PL 6.00000000000000E+00 PR 6.00000000000000E+00 NL 2.00000000000000E+00 NR 5.00000000000000E+00 B0 2.01457034568158e+00 fit ( 2.01535226983448e+00) B1 1.21762518562312e-02 fit ( 1.69792964869188e-02) B2 1.86203450234074e-01 fit ( 1.41198685127015e-01) B3 -1.16413771825095e+00 fit ( -9.55902971943097e-01) B4 1.30547931175616e+00 fit ( 1.08285167242497e+00) B5 5.65423729145685E-03 end abinitio poten 2 name "A1Pi" lambda 1 mult 1 type grid values 0.97620 224281.12 0.99620 203034.27 1.01620 183852.72 1.03620 166561.39 1.05620 151001.27 1.07620 137026.42 1.09620 124508.94 1.11620 113535.41 1.13620 103525.01 1.15620 94330.40 1.17620 86362.35 1.19620 79440.06 1.21620 73277.42 1.23620 67864.40 1.25620 63129.65 1.27620 59105.40 1.29620 55633.00 1.31620 52556.00 1.33620 49924.61 1.35620 47692.73 1.37620 45818.56 1.39620 44188.41 1.41620 42946.29 1.43620 41933.07 1.45620 41145.40 1.47620 40558.27 1.49620 40146.16 1.51620 39820.14 1.53620 39695.21 1.55620 39714.82 1.57620 39840.66 1.59620 40061.42 1.61620 40369.00 1.63620 40739.28 1.65620 41171.04 1.67620 41676.72 1.69620 42215.13 1.71620 42780.93 1.73620 43379.44 1.75620 44005.33 1.77620 44653.70 1.79620 45320.07 1.81620 46001.39 1.83620 46694.99 1.85620 47397.92 1.87620 48107.15 1.89620 48819.68 1.91620 49532.48 1.93620 50242.54 1.95620 50947.76 1.97620 51648.94 1.99620 52344.90 2.01620 53034.60 2.03620 53717.21 2.05620 54392.09 2.07620 55058.41 2.09620 55715.27 2.11620 56362.79 2.13620 57003.41 2.15620 57633.75 2.17620 58249.94 2.19620 58854.43 2.21620 59451.43 2.23620 60034.82 2.25620 60615.47 2.27620 61174.81 2.29620 61722.42 2.31620 62258.22 2.33620 62782.21 2.35620 63294.45 2.37620 63794.98 2.39620 64283.85 2.41620 64761.09 2.43620 65226.68 2.45620 65680.59 2.47620 66122.63 2.49620 66552.73 2.51620 66970.71 2.53620 67376.48 2.55620 67769.94 2.57620 68151.19 2.59620 68520.20 2.61620 68876.97 2.63620 69221.76 2.65620 69554.77 2.67620 69876.21 2.69620 70186.22 2.71620 70484.90 2.73620 70772.27 2.75620 71048.41 2.77620 71313.34 2.79620 71567.14 2.81620 71809.83 2.83620 72041.48 2.85620 72262.13 2.87620 72471.83 2.89620 72670.63 2.91620 72858.88 2.93620 73037.81 2.95620 73207.91 2.97620 73369.44 2.99620 73522.84 3.01620 73668.43 3.03620 73806.55 3.05620 73937.51 3.07620 74061.67 3.09620 74179.34 3.11620 74289.91 3.13620 74396.41 end (spin-orbit coupling) lx 2 1 name "" spin 0 0 lambda 1 0 factor -i (0, 1 or i) -i 0 morphing type polynom_decay_24 values RE 1.54 BETA 8.00000000000000E-01 GAMMA 2.00000000000000E-02 P 6.00000000000000E+00 B0 5.73348190760501e-01 ( 1.00074933114130e+00) B1 0.000 B2 0.000 B3 0.00000000000000 BINF 1.0 end (ECP-50, negative at 1.5) abinitio lx 2 1 name "" spin 0 0 lambda 1 0 factor -i (0, 1 or i) -i 0 type grid values 0.700 -0.83017738 0.800 -0.90105437 0.900 -0.93905984 1.000 -1.01283339 1.100 -1.12345331 1.150 -1.18642118 1.200 -1.24876375 1.250 -1.30825267 1.300 -1.36335308 1.420 -1.47415343 1.430 -1.48188919 1.440 -1.48939684 1.450 -1.49667926 1.460 -1.50369219 1.470 -1.51055425 1.475 -1.51390674 1.480 -1.51720734 1.485 -1.52045646 1.490 -1.52365469 1.495 -1.52680288 1.496 -1.52742661 1.498 -1.52866894 1.499 -1.52928689 1.500 -1.52990292 1.502 -1.53112928 1.504 -1.53234806 1.505 -1.53295460 1.506 -1.53355923 1.508 -1.53476265 1.510 -1.53595806 1.512 -1.53714501 1.514 -1.53832303 1.515 -1.53890853 1.516 -1.53949163 1.518 -1.54065053 1.520 -1.54179966 1.522 -1.54293921 1.524 -1.54406939 1.525 -1.54463109 1.526 -1.54519057 1.528 -1.54630265 1.530 -1.54740668 1.532 -1.54850242 1.534 -1.54959000 1.535 -1.55013069 1.536 -1.55066940 1.538 -1.55174074 1.540 -1.55280393 1.542 -1.55385890 1.544 -1.55490555 1.545 -1.55542577 1.546 -1.55594389 1.548 -1.55697464 1.550 -1.55813445 1.552 -1.55914909 1.555 -1.56065542 1.558 -1.56214304 1.560 -1.56312446 1.562 -1.56409768 1.565 -1.56554229 1.570 -1.56791017 1.575 -1.57022959 1.580 -1.57250261 1.585 -1.57473094 1.600 -1.58104047 1.605 -1.58310386 1.610 -1.58512988 1.620 -1.58907181 1.630 -1.59286928 1.640 -1.59652407 1.650 -1.60002697 1.660 -1.60337161 1.670 -1.60655977 1.680 -1.60959057 1.690 -1.61246358 1.700 -1.61517774 1.710 -1.61774224 1.720 -1.62021409 1.730 -1.62248881 1.740 -1.62452412 1.750 -1.62639718 1.760 -1.62809164 1.770 -1.62960398 1.780 -1.63086148 1.790 -1.63184916 1.800 -1.63281400 1.820 -1.63418134 1.850 -1.63489320 1.870 -1.63427692 1.900 -1.63154230 1.920 -1.62874269 1.970 -1.61697078 2.000 -1.60628155 2.050 -1.58491977 2.100 -1.55667501 2.150 -1.52116603 2.200 -1.47829727 2.250 -1.42882726 2.300 -1.37231373 2.350 -1.31009520 2.400 -1.24315201 2.450 -1.17281446 2.500 -1.09988223 2.550 -1.02522114 2.600 -0.94971138 2.650 -0.87410798 2.700 -0.79885618 2.750 -0.72498442 2.800 -0.66316120 2.850 -0.59385931 2.900 -0.52834871 2.950 -0.46735951 3.000 -0.41141544 3.100 -0.31507572 3.200 -0.23922664 3.300 -0.18024882 3.400 -0.13518445 3.500 -0.10086661 3.600 -0.07483634 3.700 -0.05496970 3.800 -0.03990344 3.900 -0.02892413 5.000 -0.00089970 5.200 -0.00050717 5.400 -0.00031422 5.600 -0.00020561 5.800 -0.00014797 6.000 -0.00011813 6.500 -0.00008976 6.700 -0.00008781 7.000 -0.00004713 7.200 -0.00000738 7.400 -0.00000387 7.500 -0.00000464 7.700 -0.00000922 8.000 -0.00000460 end (lambda doubling) lambda-q 2 2 name "A1Pi lambda doubling theory" (aug-cc-pVQZ/MRCI, 1 state only) spin 0.0 0.0 lambda 1 1 factor 1 type polynom_decay_24 values RE 1.54 BETA 8.00000000000000E-01 GAMMA 2.00000000000000E-02 P 6.00000000000000E+00 B0 -2.08051543867443e-05 ( 3.19871824661661e-05) B1 0.000 B2 0.000 B3 0.00000000000000 BINF 0.0 end (dipoles) dipole 1 1 name "" spin 0 0 lambda 0 0 type MEDVEDEV_SING2 (irreg13) factor 1 (0, 1 or i) values alpha 0.528882306544608771D+00 beta 0.174842312392832677D+01 r1 0.367394402167278311D+00 b1 0.126545114816554061D+00 r2 0.226658916500257268D+01 b2 0.263188285464316518D+01 n 5 c0 0.954686180104024606D+04 c1 -0.100829376358086127D+06 c2 0.343009094395974884D+06 c3 -0.593296257373294560D+06 c4 0.574050119444558513D+06 c5 -0.296914092409155215D+06 c6 0.644340312384712088D+05 end (ECP-50) dipole-x 2 1 name "" spin 0 0 lambda 1 0 type grid factor 1.275 (0, 1 or i) -i 0 values 0.700 1.8850389 0.800 1.2200847 0.900 0.8209502 1.000 0.6910995 1.100 0.5759788 1.150 0.5316771 1.200 0.4994367 1.250 0.4744083 1.300 0.4541515 1.420 0.4171545 1.430 0.4144166 1.440 0.4116306 1.450 0.4088721 1.460 0.4064799 1.470 0.4038636 1.475 0.4025757 1.480 0.4012974 1.485 0.4000261 1.490 0.3987614 1.495 0.3975007 1.496 0.3972488 1.498 0.3967446 1.499 0.3964927 1.500 0.3962406 1.502 0.3957359 1.504 0.3952301 1.505 0.3949766 1.506 0.3947225 1.508 0.3942125 1.510 0.3936994 1.512 0.3931826 1.514 0.3926622 1.515 0.3924009 1.516 0.3921389 1.518 0.3916135 1.520 0.3910872 1.522 0.3905613 1.524 0.3900363 1.525 0.3897742 1.526 0.3895126 1.528 0.3889900 1.530 0.3884693 1.532 0.3879501 1.534 0.3874322 1.535 0.3871737 1.536 0.3869155 1.538 0.3864000 1.540 0.3858857 1.542 0.3853727 1.544 0.3848608 1.545 0.3846053 1.546 0.3843458 1.548 0.3838355 1.550 0.3832011 1.552 0.3826934 1.555 0.3819323 1.558 0.3811718 1.560 0.3806651 1.562 0.3801585 1.565 0.3793988 1.570 0.3781329 1.575 0.3768673 1.580 0.3756009 1.585 0.3743341 1.600 0.3706912 1.605 0.3694245 1.610 0.3681562 1.620 0.3656169 1.630 0.3630826 1.640 0.3605632 1.650 0.3580121 1.660 0.3554338 1.670 0.3528518 1.680 0.3502750 1.690 0.3477031 1.700 0.3451512 1.710 0.3426479 1.720 0.3404472 1.730 0.3382954 1.740 0.3362247 1.750 0.3338320 1.760 0.3314472 1.770 0.3290736 1.780 0.3265291 1.790 0.3235838 1.800 0.3212824 1.820 0.3167566 1.850 0.3107885 1.870 0.3064901 1.900 0.2994068 1.920 0.2951923 1.970 0.2842560 2.000 0.2744127 2.050 0.2646897 2.100 0.2558353 2.150 0.2475241 2.200 0.2397009 2.250 0.2339803 2.300 0.2270006 2.350 0.2203457 2.400 0.2135644 2.450 0.2072080 2.500 0.1999833 2.550 0.1913275 2.600 0.1812708 2.650 0.1699007 2.700 0.1571276 2.750 0.1431812 2.800 0.1282658 2.850 0.1142797 2.900 0.0994840 2.950 0.0853653 3.000 0.0724701 3.100 0.0512354 3.200 0.0364152 3.300 0.0278316 3.400 0.0206351 3.500 0.0201267 3.600 0.0186342 3.700 0.0164144 3.800 0.0146137 3.900 0.0133109 5.000 0.0015907 5.200 0.0010161 5.400 0.0006713 5.600 0.0004359 5.800 0.0002864 6.000 0.0001907 6.500 0.0000798 6.700 0.0000440 7.000 0.0000245 7.200 0.0000013 7.400 0.0000381 7.500 0.0000258 7.700 0.0000016 8.000 0.0000219 end FITTING off JLIST 0 - 62 itmax 0 fit_factor 1e8 output f56 lock 10000 (THRESH_OBS-CALC 8) THRESH_OBS-CALC 1.6 linear_search 10 (fit_scale 1.0) fit_scale 0.0001 robust 0.00001 fit_type linur energies ( state v ilambda isigma omega weight comment <- state v ilambda isigma weigh 0 + 1.0 0.0 1 0 0.0 0.0 0 10000000000.0 0 + 2.0 1323.154608918 1 1 0.0 0.0 0 8658.169943079489 0 + 3.0 2632.594161594 1 2 0.0 0.0 0 3.1874463239479605 0 + 4.0 3927.581156682 1 3 0.0 0.0 0 3.1874463239479605 0 + 5.0 5209.138443092 1 4 0.0 0.0 0 1.0624821079826534 0 + 6.0 6476.746886183 1 5 0.0 0.0 0 3.1874463239479605 0 + 7.0 7730.276107729 1 6 0.0 0.0 0 1.602136260135582 0 + 8.0 8969.785718502 1 7 0.0 0.0 0 0.801068130067791 0 + 9.0 10195.145718502 1 8 0.0 0.0 0 1.602136260135582 0 + 10.0 11406.261156682 1 9 0.0 0.0 0 0.801068130067791 0 + 11.0 12603.481156682 1 10 0.0 0.0 0 0.801068130067791 1 + 31.0 39690.398967888 2 0 1.0 0.0 1 2.6020599913279625 1 + 32.0 40778.577934284 2 1 1.0 0.0 1 2.4682160471399692 1 + 36.0 44990.011129019 2 5 1.0 0.0 1 0.7130946470276252 1 + 37.0 46003.042165969 2 6 1.0 0.0 1 0.7130946470276252 1 - 61.0 1.56742772 1 0 0.0 0.0 0 93381.87314462737 1 - 62.0 1324.710928077 1 1 0.0 0.0 0 17316.339886158978 1 - 63.0 2634.130508055 1 2 0.0 0.0 0 4.249928431930614 1 - 64.0 3929.338193309 1 3 0.0 0.0 0 5.312410539913267 1 - 65.0 5210.851671913 1 4 0.0 0.0 0 2.124964215965307 1 - 66.0 6478.219606967 1 5 0.0 0.0 0 3.1874463239479605 1 - 67.0 7731.688539118 1 6 0.0 0.0 0 1.580969970914738 1 - 68.0 8971.261647494 1 7 0.0 0.0 0 1.602136260135582 1 - 69.0 10196.601129019 1 8 0.0 0.0 0 1.602136260135582 1 - 70.0 11408.162165969 1 9 0.0 0.0 0 2.403204390203373 1 - 71.0 12605.272165969 1 10 0.0 0.0 0 0.6399749108106025 1 - 91.0 39690.345256566 2 0 -1.0 0.0 -1 5.204119982655925 1 - 92.0 40778.521156682 2 1 -1.0 0.0 -1 3.9030899869919438 1 - 93.0 41852.098443092 2 2 -1.0 0.0 -1 3.9030899869919438 1 - 94.0 42914.106496956 2 3 -1.0 0.0 -1 1.8237278225988975 1 - 95.0 43957.365718502 2 4 -1.0 0.0 -1 4.559319556497244 1 - 96.0 44987.411509713 2 5 -1.0 0.0 -1 1.8237278225988975 1 - 97.0 46002.601156682 2 6 -1.0 0.0 -1 2.7355917338983464 1 - 98.0 47005.121156682 2 7 -1.0 0.0 -1 0.9118639112994488 2 + 121.0 4.702255752 1 0 0.0 0.0 0 56934.615826917965 2 + 122.0 1327.823555747 1 1 0.0 0.0 0 23088.453181545305 2 + 123.0 2637.178857833 1 2 0.0 0.0 0 8.499856863861227 2 + 124.0 3932.380057613 1 3 0.0 0.0 0 8.499856863861227 2 + 125.0 5213.836629434 1 4 0.0 0.0 0 2.12466337120199 2 + 126.0 6481.209883362 1 5 0.0 0.0 0 2.12466337120199 2 + 127.0 7734.78777216 1 6 0.0 0.0 0 3.186995056802985 2 + 128.0 8974.260670676 1 7 0.0 0.0 0 1.602136260135582 2 + 130.0 11411.078421985 1 9 0.0 0.0 0 1.602136260135582 2 + 151.0 39693.249547253 2 0 1.0 0.0 1 3.9030899869919438 2 + 152.0 40781.49739461 2 1 1.0 0.0 1 6.505149978319906 2 + 153.0 41854.881742665 2 2 1.0 0.0 1 3.9030899869919438 2 + 154.0 42916.895949216 2 3 1.0 0.0 1 3.647455645197795 2 + 155.0 43960.201129019 2 4 1.0 0.0 1 4.559319556497244 2 + 156.0 44990.232165969 2 5 1.0 0.0 1 3.647455645197795 2 + 157.0 46005.802165969 2 6 1.0 0.0 1 1.4261892940552503 2 + 158.0 47008.088193309 2 7 1.0 0.0 1 0.9118639112994488 2 - 181.0 39693.255556792 2 0 -1.0 0.0 -1 1.9667689048856452 2 - 182.0 40781.440057613 2 1 -1.0 0.0 -1 0.9118639112994488 2 - 183.0 41854.870057613 2 2 -1.0 0.0 -1 0.9118639112994488 2 - 184.0 42916.858914886 2 3 -1.0 0.0 -1 1.8237278225988975 2 - 185.0 43960.39777216 2 4 -1.0 0.0 -1 0.9118639112994488 2 - 186.0 44990.188639909 2 5 -1.0 0.0 -1 1.8237278225988975 3 + 211.0 39697.683432729 2 0 1.0 0.0 1 2.6020599913279625 3 + 212.0 40785.833832677 2 1 1.0 0.0 1 3.9030899869919438 3 + 213.0 41859.196199965 2 2 1.0 0.0 1 3.647455645197795 3 + 214.0 42921.091463832 2 3 1.0 0.0 1 5.203077988466363 3 + 215.0 43964.483639583 2 4 1.0 0.0 1 1.8237278225988975 3 + 216.0 44994.402680813 2 5 1.0 0.0 1 3.647455645197795 3 + 217.0 46010.012556353 2 6 1.0 0.0 1 0.7130946470276252 3 + 218.0 47012.591684091 2 7 1.0 0.0 1 0.7130946470276252 3 - 241.0 9.40443375 1 0 0.0 0.0 0 59249.01618926205 3 - 242.0 1332.492431707 1 1 0.0 0.0 0 25974.50982923847 3 - 243.0 2641.814342359 1 2 0.0 0.0 0 8.499455691196935 3 - 244.0 3936.993838781 1 3 0.0 0.0 0 10.624821079826534 3 - 245.0 5218.383225501 1 4 0.0 0.0 0 6.374892647895921 3 - 246.0 6485.758025962 1 5 0.0 0.0 0 5.311658428004975 3 - 247.0 7739.231558879 1 6 0.0 0.0 0 4.24932674240398 3 - 248.0 8978.79044176 1 7 0.0 0.0 0 1.602136260135582 3 - 249.0 10204.152992485 1 8 0.0 0.0 0 1.5917600346881504 3 - 250.0 11415.442556353 1 9 0.0 0.0 0 3.204272520271164 3 - 251.0 12612.521684091 1 10 0.0 0.0 0 1.602136260135582 3 - 271.0 39697.63621946 2 0 -1.0 0.0 -1 5.204119982655925 3 - 272.0 40785.874872231 2 1 -1.0 0.0 -1 5.204119982655925 3 - 273.0 41859.22871483 2 2 -1.0 0.0 -1 2.264240433083241 3 - 274.0 42921.116629434 2 3 -1.0 0.0 -1 9.105386479816136 3 - 275.0 43964.41313729 2 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