( CALCULATION OF VIBRATION ENERGIES FOR XY4 MOLECULE ) ( CH4 refined PES Yurchenko S. N., Tennyson J., 2014, MNRAS, 440, 1649) ( TROVE version j-trove1506_red.x from 16 June 2013) PTorder 0 (Max Perturbation order ) KinOrder 6 (Max order in the kinetic energy expansion) PotOrder 8 (Max order in the potential energy expansion) Natoms 5 (Number of atoms) Nmodes 9 (Number of modes = 3*Natoms-6) (ACTIVE SPACE CUTOFFS:) PRIMITIVES Npolyads 16 (how many polyads we calculate) enercut 80000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 10 (how many polyads we calculate) enercut 80000. (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-3 (threashold to define degeneracy) sample_points 300 coeff_thresh 1e-14 rotsym euler cluster 2.0 END DIAGONALIZER SYEV enermax 40000.0 end SYMGROUP Td(M) dstep 1.e-2 COORDS linear (type of the internal coordinates: linear or local) TRANSFORM R-SYM ( xi(chi): harmonic, linear, r-s-delta, r-s-rho, r-alpha-tau, see molecule.f90) MOLTYPE XY4 (Identifying type of the Molecule (e.g. XY3)) MOLECULE CH4 (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF RIGID (Reference configuarion: RIGID or NON-RIGID) ZMAT C 0 0 0 0 12.00000000 H 1 0 0 0 1.00782505 H 1 2 0 0 1.00782505 H 1 2 3 0 1.00782505 H 1 2 3 4 1.00782505 end (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0 1,'numerov','linear', 'morse', r 8, range 0, 8, resc 2.0, points 2000, borders -0.33,0.9 1,'numerov','linear', 'morse', r 8, range 0, 8, resc 2.0, points 2000, borders -0.33,0.9 1,'numerov','linear', 'morse', r 8, range 0, 8, resc 2.0, points 2000, borders -0.33,0.9 1,'numerov','linear', 'morse', r 8, range 0, 8, resc 2.0, points 2000, borders -0.33,0.9 2,'harmonic','linear', 'linear',r 2, range 0,10, resc 1.0, points 4000, borders -2.10,2.10 2,'harmonic','linear', 'linear',r 2, range 0,10, resc 1.0, points 4000, borders -2.10,2.10 3,'harmonic','linear', 'linear',r 2, range 0,10, resc 1.0, points 8000, borders -2.20,2.20 3,'harmonic','linear', 'linear',r 2, range 0,10, resc 1.0, points 8000, borders -2.20,2.20 3,'harmonic','linear', 'linear',r 2, range 0,10, resc 1.0, points 8000, borders -2.20,2.20 END verbose 5 CHECK_POINT hamiltonian save external save kinetic none potential none basis_set none EIGENFUNC save CONTRACT save matelem save VECTORS_SYMM extmatelem save END EQUILIBRIUM Re 0 1.0859638364000d0 Re 0 1.0859638364000d0 Re 0 1.0859638364000d0 Re 0 1.0859638364000d0 alphae 0 1.9106332362490185563277142050315d0 alphae 0 1.9106332362490185563277142050315d0 alphae 0 1.9106332362490185563277142050315d0 alphae 0 1.9106332362490185563277142050315d0 alphae 0 1.9106332362490185563277142050315d0 alphae 0 1.9106332362490185563277142050315d0 end SPECPARAM betar 0 1.88 betar 0 1.88 betar 0 1.88 betar 0 1.88 betaa 0 1.88 betaa 0 1.88 betaa 0 1.88 betaa 0 1.88 betaa 0 1.88 END POTEN NPARAM 270 POT_TYPE general COEFF powers (powers or list) (I 4 rf03_ch4_j01234_1e4_lock1.out) re 1 0 0 0 0 0 0 0 0 0 1 0.10859638364000E+01 0.10859638364000E+01 0.10859638364000E+01 0.10859638364000E+01 0.10859638364000E+01 0.10859638364000E+01 1.0859734714 (1.08595000d0) a0 2 0 0 0 0 0 0 0 0 0 0 0.18800000000000E+01 0.18800000000000E+01 0.18800000000000E+01 0.18800000000000E+01 0.18800000000000E+01 0.18800000000000E+01 1.88000000 f000000000 3 0 0 0 0 0 0 0 0 0 9 0.29108587822718E+00 0.12649975961093E-01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000 f100000000 4 1 0 0 0 0 0 0 0 0 0 0.42804010815097E+00 0.14458983877055E+00 0.28478639868942E+00 0.13202294197839E+01 0.10480017083988E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000 f000000200 5 0 0 0 0 0 0 2 0 0 8 0.13438699799489E+05 0.13438011924749E+05 0.13438496439344E+05 0.13445543966860E+05 0.13445456445493E+05 0.13437893123783E+05 0.13385280735678E+05 13396.25514079 f000020000 6 0 0 0 0 2 0 0 0 0 8 0.14578851120339E+05 0.14588762921921E+05 0.14589161733825E+05 0.14585960738909E+05 0.14578037495873E+05 0.14589293213806E+05 0.14551568562889E+05 14538.71596745 f000100100 7 0 0 0 1 0 0 1 0 0 8 0.27535060392374E+04 0.27581767802617E+04 0.27563493692864E+04 0.27469977542253E+04 0.27545351385488E+04 0.27570838648604E+04 0.28226330097022E+04 2828.86974256 f011000000 8 0 1 1 0 0 0 0 0 0 8 0.31352333191800E+03 0.29729955519736E+03 0.29840341373464E+03 0.29601517279365E+03 0.31493706803291E+03 0.29464380435861E+03 0.36834486095182E+03 328.76036938 f020000000 9 0 2 0 0 0 0 0 0 0 8 0.38515195477519E+05 0.38537159811874E+05 0.38537636293427E+05 0.38551147315041E+05 0.38528594541151E+05 0.38539732230760E+05 0.38448443733015E+05 38496.55460786 f000000111 10 0 0 0 0 0 0 1 1 1 7 0.14054827810335E+05 0.15691180248229E+05 0.15616024277724E+05 0.15787553538357E+05 0.15180826254818E+05 0.15735328542295E+05 0.19302885470093E+05 16994.80013883 f000001200 11 0 0 0 0 0 1 2 0 0 7 -0.77268501834946E+04 -0.77362950755404E+04 -0.77371406242215E+04 -0.77419031810910E+04 -0.77255455937275E+04 -0.77359942871007E+04 -0.76424273654516E+04 -7640.10397091 f000030000 12 0 0 0 0 3 0 0 0 0 7 0.73137226266557E+03 0.72066999647012E+03 0.72022452214024E+03 0.71625525272909E+03 0.73503022486844E+03 0.72077100380635E+03 0.69973491095296E+03 720.11923421 f001010100 13 0 0 1 0 1 0 1 0 0 6 -0.53349634409924E+03 -0.52249957131408E+03 -0.50052054243209E+03 -0.46483426786923E+03 -0.51688607670978E+03 -0.51846579816888E+03 -0.12124963810480E+04 -1181.42537046 f100000110 14 1 0 0 0 0 0 1 1 0 6 -0.21276137432467E+04 -0.19087651995839E+04 -0.20949037468786E+04 -0.23104923849111E+04 -0.20165424675484E+04 -0.18844759052663E+04 -0.13610622669915E+04 -1413.76792541 f100000200 15 1 0 0 0 0 0 2 0 0 7 -0.16168358883600E+04 -0.16131621659747E+04 -0.16190845659960E+04 -0.16396611583510E+04 -0.16360737725503E+04 -0.16137182294682E+04 -0.15380688669933E+04 -1526.92424266 f100020000 16 1 0 0 0 2 0 0 0 0 7 -0.14782937367722E+04 -0.14728539393980E+04 -0.14724939082598E+04 -0.14768986922891E+04 -0.14865221603607E+04 -0.14693465475954E+04 -0.16594564400353E+04 -1671.18632668 f110000001 17 1 1 0 0 0 0 0 0 1 6 0.33919803212741E+04 0.34829842964326E+04 0.35511738583985E+04 0.36193291768009E+04 0.33663792877479E+04 0.34935076700768E+04 0.17648053440040E+04 2030.80400094 f110010000 18 1 1 0 0 1 0 0 0 0 6 -0.34969535770485E+04 -0.33670578864629E+04 -0.34205396506520E+04 -0.36378340407768E+04 -0.36297390553923E+04 -0.33861208848678E+04 -0.25847696634016E+04 -2494.90920669 f110100000 19 1 1 0 1 0 0 0 0 0 6 0.71963777776265E+02 0.14795015563074E+03 0.17749508204823E+03 0.24680891164216E+03 0.87094317840303E+02 0.15844481600102E+03 -0.13254284258689E+03 146.66612697 f200000010 20 2 0 0 0 0 0 0 1 0 7 -0.26201506282849E+04 -0.26912446125742E+04 -0.26754803300412E+04 -0.27519682208133E+04 -0.26040866045382E+04 -0.27024878654646E+04 -0.18944777556599E+04 -1967.42667954 f210000000 21 2 1 0 0 0 0 0 0 0 7 0.49973473699970E+03 0.51516551302175E+03 0.51075037932274E+03 0.53804786083870E+03 0.47287487817113E+03 0.53708896152386E+03 0.37587598607545E+03 420.26419558 f300000000 22 3 0 0 0 0 0 0 0 0 7 -0.11217211819875E+04 -0.11671287188982E+04 -0.11810721360809E+04 -0.13588191229795E+04 -0.11280182769233E+04 -0.12108362253616E+04 -0.37542501665384E+03 -731.29559343 f000000022 23 0 0 0 0 0 0 0 2 2 6 0.75225476771057E+04 0.73710142447563E+04 0.74205733634244E+04 0.75693348997199E+04 0.72314675354098E+04 0.74021993693290E+04 0.82037817766353E+04 7282.54160587 f000000040 24 0 0 0 0 0 0 0 4 0 6 0.78765425349484E+03 0.72337354494161E+03 0.73425709504636E+03 0.69246137834493E+03 0.78264762775697E+03 0.72800686035843E+03 0.68187116587841E+03 714.11845548 f000011200 25 0 0 0 0 1 1 2 0 0 5 0.39104021422181E+04 0.39239490342542E+04 0.38361067616038E+04 0.38454056076513E+04 0.40390493009597E+04 0.39359438461121E+04 0.38678246549265E+04 4164.37996715 f000020200 26 0 0 0 0 2 0 2 0 0 6 0.31073354355023E+04 0.32126810690201E+04 0.31258394223750E+04 0.31302073586449E+04 0.31640671260586E+04 0.32180243998208E+04 0.33793117718466E+04 3559.05422463 f000040000 27 0 0 0 0 4 0 0 0 0 6 0.11734449452069E+03 0.75087106788987E+02 0.83672541099797E+02 0.10452055553289E+03 0.14768592156348E+03 0.72679244055578E+02 0.31346950491291E+03 361.88575227 f002200000 28 0 0 2 2 0 0 0 0 0 6 0.26602155612306E+03 -0.71048680075970E+03 -0.70812890840224E+03 -0.13807306409257E+04 0.21946278002847E+03 -0.76726452132270E+03 0.37272704304147E+04 166.80961561 f003000010 29 0 0 3 0 0 0 0 1 0 6 0.75777690729508E+03 0.81021603437453E+03 0.10273830348161E+04 0.10702225584883E+04 0.58263660887148E+03 0.84793802407023E+03 0.50379229916938E+03 897.74306328 f040000000 30 0 4 0 0 0 0 0 0 0 6 0.75557318991465E+04 0.74877432978687E+04 0.75045575167303E+04 0.75580778555954E+04 0.75797167354697E+04 0.73421773909090E+04 0.36867081123120E+04 3409.67061446 f100000111 31 1 0 0 0 0 0 1 1 1 5 -0.15860340186795E+05 -0.11923378068255E+05 -0.12734979198468E+05 -0.14205724071009E+05 -0.21538694894434E+05 -0.11641552972087E+05 -0.80604504441146E+04 -2508.28629013 f100000210 32 1 0 0 0 0 0 2 1 0 4 0.27580652706042E+04 0.24797117245697E+04 0.25168477577301E+04 0.29452203485450E+04 0.23750240479374E+04 0.25250294315267E+04 -0.30030592127368E+02 -1142.72132126 f100000300 33 1 0 0 0 0 0 3 0 0 5 -0.19705674997039E+04 -0.20479187183407E+04 -0.20459560022376E+04 -0.20601282349363E+04 -0.20210754743978E+04 -0.20400738391579E+04 -0.89238196514351E+03 -760.05929766 f100001200 34 1 0 0 0 0 1 2 0 0 4 0.56091492444111E+03 0.55546208985988E+03 0.55062311311193E+03 0.55380821573896E+03 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0.25704132571661E+04 0.19821302374677E+04 0.17514661407238E+04 0.15921522586065E+04 1202.62578204 f100100101 40 1 0 0 1 0 0 1 0 1 3 -0.32907429572667E+05 -0.32104114763783E+05 -0.31798673586543E+05 -0.34310645861263E+05 -0.32542292297812E+05 -0.32203532353006E+05 -0.21310047925962E+04 93.71825202 f100100200 41 1 0 0 1 0 0 2 0 0 4 -0.21647604783093E+04 -0.22937243747679E+04 -0.24709342922330E+04 -0.25906790279420E+04 -0.22169149539290E+04 -0.22886191236585E+04 0.13288489840643E+02 -51.72295620 f100102000 42 1 0 0 1 0 2 0 0 0 4 0.19436111491295E+04 0.18602972603987E+04 0.19257527464628E+04 0.19125477002433E+04 0.19023899040885E+04 0.18437184261488E+04 0.86816423762371E+03 706.03908457 f101011000 43 1 0 1 0 1 1 0 0 0 3 -0.31327086819200E+04 -0.24466927598136E+04 -0.27042720881283E+04 -0.28377288520735E+04 -0.31550348555955E+04 -0.24419774831216E+04 -0.43687443162496E+02 -640.98697091 f110010001 44 1 1 0 0 1 0 0 0 1 3 -0.23126464448305E+04 -0.27056969718872E+04 -0.28132919714865E+04 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0.29911323787053E+05 0.38727905789169E+05 0.38640602069946E+05 0.38832796173141E+05 0.34924622866267E+05 0.41231568034696E+05 -0.15249525672088E+05 -258.72233001 f600000000 289 6 0 0 0 0 0 0 0 0 5 -0.37908959288726E+05 -0.37579320321852E+05 -0.35990578887525E+05 -0.36509648798417E+05 -0.35820409047282E+05 -0.35494324944166E+05 0.43298626467464E+04 826.87502199 end DIPOLE rank 3 NPARAM 297 0 0 DMS_TYPE general (this a tz-f12 dms) dstep 0.01 COEFF powers (powers or list) COORDS linear linear linear linear linear linear linear linear linear Order 6 6 6 parameters re 0 0 0 0 0 0 0 0 0 0 1 1.089070000000 h000000001 0 0 0 0 0 0 0 0 1 4 2 0.363938523877 h010000000 0 1 0 0 0 0 0 0 0 4 3 -0.358813916317 h000000110 0 0 0 0 0 0 1 1 0 3 4 0.406314619835 f000010100 0 0 0 0 1 0 1 0 0 3 5 0.007159390263 h020000000 0 2 0 0 0 0 0 0 0 3 6 -0.454713966281 f100000100 1 0 0 0 0 0 1 0 0 3 7 -0.233693203239 h100000100 1 0 0 0 0 0 1 0 0 3 8 -0.297336307939 h100010000 1 0 0 0 1 0 0 0 0 3 9 -0.248769455378 f101000000 1 0 1 0 0 0 0 0 0 3 10 0.246909077099 g000000210 0 0 0 0 0 0 2 1 0 2 11 0.230934511073 f000000300 0 0 0 0 0 0 3 0 0 3 12 0.152123425366 h000010110 0 0 0 0 1 0 1 1 0 2 13 0.061237517737 f000011100 0 0 0 0 1 1 1 0 0 2 14 -0.185530664956 f000020100 0 0 0 0 2 0 1 0 0 2 15 0.182448098870 g000100110 0 0 0 1 0 0 1 1 0 2 16 0.003030319899 h000100110 0 0 0 1 0 0 1 1 0 2 17 0.043781864974 f000100200 0 0 0 1 0 0 2 0 0 2 18 -0.004625123965 h000100200 0 0 0 1 0 0 2 0 0 2 19 -0.195046092385 f000101100 0 0 0 1 0 1 1 0 0 2 20 0.033617558188 h000101100 0 0 0 1 0 1 1 0 0 2 21 -0.162387309519 h000110100 0 0 0 1 1 0 1 0 0 2 22 0.103629170270 f000111000 0 0 0 1 1 1 0 0 0 2 23 -0.024896222011 h000210000 0 0 0 2 1 0 0 0 0 2 24 -0.279379024001 h000300000 0 0 0 3 0 0 0 0 0 3 25 0.238974492917 h001100001 0 0 1 1 0 0 0 0 1 2 26 0.454581938383 f001100100 0 0 1 1 0 0 1 0 0 2 27 0.045090416185 g001100100 0 0 1 1 0 0 1 0 0 2 28 0.275555929678 h001110000 0 0 1 1 1 0 0 0 0 2 29 0.617443309352 g001200000 0 0 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0.019581387557 h110000002 1 1 0 0 0 0 0 0 2 1 72 0.264637680469 g110000011 1 1 0 0 0 0 0 1 1 1 73 0.234781219806 h110000020 1 1 0 0 0 0 0 2 0 1 74 -0.034561934243 g110000101 1 1 0 0 0 0 1 0 1 1 75 -0.057639695565 h110000110 1 1 0 0 0 0 1 1 0 1 76 -0.042019508571 f110001100 1 1 0 0 0 1 1 0 0 1 77 0.058063044313 g110001100 1 1 0 0 0 1 1 0 0 1 78 -0.005888071008 h110002000 1 1 0 0 0 2 0 0 0 1 79 -0.094629316224 h110010001 1 1 0 0 1 0 0 0 1 1 80 -0.466167332672 f110010100 1 1 0 0 1 0 1 0 0 1 81 -0.206019831229 g110010100 1 1 0 0 1 0 1 0 0 1 82 0.235957716486 g110100010 1 1 0 1 0 0 0 1 0 1 83 -0.122945501384 h110110000 1 1 0 1 1 0 0 0 0 1 84 -0.021610982959 h111000010 1 1 1 0 0 0 0 1 0 1 85 -0.071113357123 f120010000 1 2 0 0 1 0 0 0 0 1 86 -0.155707267780 g200000110 2 0 0 0 0 0 1 1 0 1 87 -0.096694890568 h200000110 2 0 0 0 0 0 1 1 0 1 88 0.122865637600 f200000200 2 0 0 0 0 0 2 0 0 1 89 -0.155082132581 f200001100 2 0 0 0 0 1 1 0 0 1 90 0.255934909354 g200002000 2 0 0 0 0 2 0 0 0 1 91 -0.105022539787 h200010010 2 0 0 0 1 0 0 1 0 1 92 0.205144440788 g200011000 2 0 0 0 1 1 0 0 0 1 93 -0.018907335010 f200100001 2 0 0 1 0 0 0 0 1 1 94 -0.127191825570 g200100001 2 0 0 1 0 0 0 0 1 1 95 -0.037627142860 h200100001 2 0 0 1 0 0 0 0 1 1 96 0.007049003053 g200100010 2 0 0 1 0 0 0 1 0 1 97 0.145456371886 h200100010 2 0 0 1 0 0 0 1 0 1 98 -0.033436529196 f202000000 2 0 2 0 0 0 0 0 0 1 99 -0.240883359175 f210001000 2 1 0 0 0 1 0 0 0 1 100 -0.077264013657 f211000000 2 1 1 0 0 0 0 0 0 1 101 -0.035086689751 g211000000 2 1 1 0 0 0 0 0 0 1 102 -0.055233997228 g300000001 3 0 0 0 0 0 0 0 1 2 103 -0.088506639294 h300000001 3 0 0 0 0 0 0 0 1 2 104 -0.341952631089 h000000203 0 0 0 0 0 0 2 0 3 1 105 0.549390325709 h000000221 0 0 0 0 0 0 2 2 1 1 106 0.843403646563 g000000410 0 0 0 0 0 0 4 1 0 1 107 0.059159771880 f000000500 0 0 0 0 0 0 5 0 0 2 108 0.014952602471 h000001310 0 0 0 0 0 1 3 1 0 1 109 -0.103854097826 g000002012 0 0 0 0 0 2 0 1 2 1 110 0.388502619188 f000004100 0 0 0 0 0 4 1 0 0 1 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