mem 365 gb ( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE ) ( CO2 PES AMES1 ) ( 2014, linear molecule ) PTorder 0 (Max Perturbation order ) KinOrder 2 (Max order in the kinetic energy expansion) PotOrder 12 (Max order in the potential energy expansion) Natoms 3 (Number of atoms) Nmodes 3 (Number of modes = 3*Natoms-6) (ACTIVE SPACE CUTOFFS:) PRIMITIVES Npolyads 64 (how many polyads we calculate) enercut 50000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 64 (how many polyads in the contracted represent.) enercut 60000. (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-2 (threashold to define degeneracy) sample_points 40 sample_attempts 500 symm_toler 1e-3 coeff_thresh 1e-12 ( rotsym euler ) model j=0 END verbose 4 dstep 0.005 (finite difference element for each mode ) COORDS local (type of the internal coordinates: linear or local) TRANSFORM r-rho-z ( xi(chi): harmonic, linear, r-s-delta, r-s-rho, r-alpha-tau, r-rho see molecule.f90) MOLTYPE XY2 (Identifying type of the Molecule (e.g. XY3)) MOLECULE CO2 (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF non-RIGID (Reference configuarion: RIGID or NON-RIGID) SYMGROUP C2v(M) ZMAT C 0 0 0 0 11.996709 O 1 0 0 0 15.9905256 O 1 2 0 0 15.9905256 end DIAGONALIZER SYEV enermax 36000.0 gamma 1 2 end CHECK_POINT hamiltonian none ascii potential read kinetic read external read basis_set read contract read matelem read split extmatelem read split eigenfunc read END INTENSITY absorption exomol THRESH_INTES 1e-70 THRESH_LINE 1e-16 THRESH_COEFF 1e-14 TEMPERATURE 500.0 QSTAT 1000.0 GNS 1.0 1.0 0.0 0.0 selection (rules) 1 1 2 2 J, 15 , 16 freq-window 0,16000 energy low -0.001,20000.00, upper -0.00,36000.0 END (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 15, krot 40 1,'numerov','rational', 'morse', range 0,56, resc 1.0, points 1000, borders -0.40,1.0 1,'numerov','rational', 'morse', range 0,56, resc 1.0, points 1000, borders -0.40,1.0 2,'laguerre-k','linear','linear', range 0,64, resc 1.0, points 3000, borders 0.,170.0 deg END sparse EQUILIBRIUM re13 1 1.16139965532552546955498 re13 1 1.16139965532552546955498 phie 0 180.0 DEG end SPECPARAM aa 0 1.00000000000000000000 aa 0 1.00000000000000000000 END KINETIC kinetic_type KINETIC_XY2_EKE_BISECT END POTEN NPARAM 234 POT_TYPE poten_co2_ames1 COEFF powers (powers or list) r12ref 0 0 0 1 1.16139973893 alpha2 0 0 0 1 1.0000000000 De1 0 0 0 1 155000.0000 De2 0 0 0 1 40000.0000 Ae1 0 0 0 1 40000.0000 Ae2 0 0 0 1 20000.0000 edamp2 0 0 0 1 -2.0000 edamp4 0 0 0 1 -4.0000 edamp5 0 0 0 1 -0.2500 edamp6 0 0 0 1 -0.5000 Emin 0 0 0 1 -0.000872131085d0 Rmin 0 0 0 1 0.1161287540428520D+01 rminbohr 0 0 0 1 0.2194515245360671D+01 alpha 0 0 0 1 1.000000000000000000000 rref 0 0 0 1 1.161399739 f000 0 0 0 0 0.320605241659D+01 f001 0 0 1 0 -0.217779435884D+02 f002 0 0 2 0 0.734947388467D+02 f003 0 0 3 0 -0.153084348791D+03 f004 0 0 4 0 0.208997372693D+03 f005 0 0 5 0 -0.188332577008D+03 f006 0 0 6 0 0.108216862011D+03 f007 0 0 7 0 -0.360034296157D+02 f008 0 0 8 0 0.528240709273D+01 f100 1 0 0 0 -0.144450326490D+02 f101 1 0 1 0 0.101512254831D+03 f102 1 0 2 0 -0.337320313557D+03 f103 1 0 3 0 0.673727587385D+03 f104 1 0 4 0 -0.868582179757D+03 f105 1 0 5 0 0.731592563442D+03 f106 1 0 6 0 -0.390075464932D+03 f107 1 0 7 0 0.119729312062D+03 f108 1 0 8 0 -0.161337913085D+02 f110 1 1 0 0 0.867312187370D+02 f111 1 1 1 0 -0.847856014277D+03 f112 1 1 2 0 0.395574156942D+04 f113 1 1 3 0 -0.109208499989D+05 f114 1 1 4 0 0.190293584647D+05 f115 1 1 5 0 -0.211753813717D+05 f116 1 1 6 0 0.146138014533D+05 f117 1 1 7 0 -0.570499779241D+04 f118 1 1 8 0 0.963738474071D+03 f200 2 0 0 0 -0.283655584993D+01 f201 2 0 1 0 0.219382247631D+03 f202 2 0 2 0 -0.147291757483D+04 f203 2 0 3 0 0.467882566528D+04 f204 2 0 4 0 -0.865343615025D+04 f205 2 0 5 0 0.986646425831D+04 f206 2 0 6 0 -0.686182720472D+04 f207 2 0 7 0 0.267816048244D+04 f208 2 0 8 0 -0.450701262010D+03 f210 2 1 0 0 0.283296032752D+02 f211 2 1 1 0 -0.288168297402D+03 f212 2 1 2 0 0.941728451809D+03 f213 2 1 3 0 -0.120981441655D+04 f214 2 1 4 0 -0.192999916100D+02 f215 2 1 5 0 0.179043334194D+04 f216 2 1 6 0 -0.203629328424D+04 f217 2 1 7 0 0.965692139254D+03 f218 2 1 8 0 -0.172778354806D+03 f220 2 2 0 0 -0.210218417177D+03 f221 2 2 1 0 0.134147240589D+04 f222 2 2 2 0 -0.236156535873D+04 f223 2 2 3 0 -0.152034949281D+03 f224 2 2 4 0 0.351992525454D+04 f225 2 2 5 0 0.103372638027D+03 f226 2 2 6 0 -0.665219348242D+04 f227 2 2 7 0 0.617261332798D+04 f228 2 2 8 0 -0.175718175539D+04 f300 3 0 0 0 -0.515948330516D+02 f301 3 0 1 0 0.369730441774D+03 f302 3 0 2 0 -0.180583400573D+04 f303 3 0 3 0 0.588963735621D+04 f304 3 0 4 0 -0.122041641230D+05 f305 3 0 5 0 0.158158951561D+05 f306 3 0 6 0 -0.124412699229D+05 f307 3 0 7 0 0.544148646967D+04 f308 3 0 8 0 -0.101640768845D+04 f310 3 1 0 0 -0.135149869941D+03 f311 3 1 1 0 0.991975662919D+03 f312 3 1 2 0 -0.282232563428D+04 f313 3 1 3 0 0.407901288228D+04 f314 3 1 4 0 -0.345468188061D+04 f315 3 1 5 0 0.246942878466D+04 f316 3 1 6 0 -0.215301480728D+04 f317 3 1 7 0 0.140042079444D+04 f318 3 1 8 0 -0.375027757489D+03 f320 3 2 0 0 -0.393248844751D+03 f321 3 2 1 0 0.870801240816D+03 f322 3 2 2 0 0.107312585239D+04 f323 3 2 3 0 -0.373670825471D+04 f324 3 2 4 0 0.162381033214D+03 f325 3 2 5 0 0.637391437374D+04 f326 3 2 6 0 -0.615300691354D+04 f327 3 2 7 0 0.179951303021D+04 f330 3 3 0 0 0.189290213265D+04 f331 3 3 1 0 -0.717188400201D+04 f332 3 3 2 0 0.733715180542D+04 f333 3 3 3 0 0.991554400888D+03 f334 3 3 4 0 -0.420472056661D+04 f335 3 3 5 0 0.488704389266D+03 f336 3 3 6 0 0.667985370733D+03 f400 4 0 0 0 -0.553544260984D+02 f401 4 0 1 0 0.121499009461D+04 f402 4 0 2 0 -0.652126715299D+04 f403 4 0 3 0 0.159457963617D+05 f404 4 0 4 0 -0.190586866098D+05 f405 4 0 5 0 0.777687238187D+04 f406 4 0 6 0 0.556959131987D+04 f407 4 0 7 0 -0.687075645865D+04 f408 4 0 8 0 0.200221309077D+04 f410 4 1 0 0 0.741561892268D+03 f411 4 1 1 0 -0.329323733522D+04 f412 4 1 2 0 0.474322389801D+04 f413 4 1 3 0 -0.469606814523D+03 f414 4 1 4 0 -0.604495959676D+04 f415 4 1 5 0 0.746411139100D+04 f416 4 1 6 0 -0.406984601614D+04 f417 4 1 7 0 0.929682725723D+03 f420 4 2 0 0 0.130306938321D+04 f421 4 2 1 0 -0.727103912181D+04 f422 4 2 2 0 0.137100902135D+05 f423 4 2 3 0 -0.598857190897D+04 f424 4 2 4 0 -0.105650357180D+05 f425 4 2 5 0 0.129520224301D+05 f426 4 2 6 0 -0.411852628660D+04 f430 4 3 0 0 0.650004555532D+03 f431 4 3 1 0 0.154946905094D+04 f432 4 3 2 0 -0.550575543233D+04 f433 4 3 3 0 0.336246294472D+03 f434 4 3 4 0 0.625987621390D+04 f435 4 3 5 0 -0.332978308618D+04 f440 4 4 0 0 -0.199567819723D+04 f441 4 4 1 0 -0.506043053910D+04 f442 4 4 2 0 0.676475499246D+04 f443 4 4 3 0 0.972428295729D+04 f444 4 4 4 0 -0.961232601455D+04 f500 5 0 0 0 -0.124759975531D+04 f501 5 0 1 0 0.828700654737D+04 f502 5 0 2 0 -0.213634794377D+05 f503 5 0 3 0 0.246378143799D+05 f504 5 0 4 0 -0.707374328761D+04 f505 5 0 5 0 -0.111827238046D+05 f506 5 0 6 0 0.108425993964D+05 f507 5 0 7 0 -0.290335537588D+04 f510 5 1 0 0 0.104055621662D+04 f511 5 1 1 0 -0.571541645370D+04 f512 5 1 2 0 0.108194570211D+05 f513 5 1 3 0 -0.437426306466D+04 f514 5 1 4 0 -0.104006439366D+05 f515 5 1 5 0 0.129956826848D+05 f516 5 1 6 0 -0.435865761907D+04 f520 5 2 0 0 -0.159326684889D+04 f521 5 2 1 0 0.481130075422D+04 f522 5 2 2 0 -0.440102214366D+04 f523 5 2 3 0 -0.119032136578D+04 f524 5 2 4 0 0.408478015082D+04 f525 5 2 5 0 -0.170848907637D+04 f530 5 3 0 0 -0.581349569935D+04 f531 5 3 1 0 0.136982222387D+05 f532 5 3 2 0 -0.256652213242D+04 f533 5 3 3 0 -0.113593387310D+05 f534 5 3 4 0 0.574360821312D+04 f540 5 4 0 0 0.813760260584D+04 f541 5 4 1 0 -0.512625264191D+04 f542 5 4 2 0 -0.710568894587D+04 f543 5 4 3 0 0.520110045782D+04 f550 5 5 0 0 -0.159300396955D+05 f551 5 5 1 0 0.255313101296D+04 f552 5 5 2 0 0.154773964007D+05 f600 6 0 0 0 0.526478684632D+03 f601 6 0 1 0 -0.279224366405D+04 f602 6 0 2 0 0.426368536771D+04 f603 6 0 3 0 0.251965036351D+04 f604 6 0 4 0 -0.133327691815D+05 f605 6 0 5 0 0.129255642995D+05 f606 6 0 6 0 -0.410379940510D+04 f610 6 1 0 0 -0.419323499825D+04 f611 6 1 1 0 0.139770654745D+05 f612 6 1 2 0 -0.136426298222D+05 f613 6 1 3 0 -0.269770716495D+04 f614 6 1 4 0 0.115945029977D+05 f615 6 1 5 0 -0.504829656857D+04 f620 6 2 0 0 0.548056192175D+04 f621 6 2 1 0 -0.970069858921D+04 f622 6 2 2 0 -0.391352100237D+03 f623 6 2 3 0 0.690224689945D+04 f624 6 2 4 0 -0.235619923265D+04 f630 6 3 0 0 0.323968571487D+04 f631 6 3 1 0 -0.302897428361D+04 f632 6 3 2 0 -0.681359345600D+04 f633 6 3 3 0 0.732101011018D+04 f640 6 4 0 0 -0.206219917473D+03 f641 6 4 1 0 -0.876333591070D+03 f642 6 4 2 0 0.232555952215D+04 f650 6 5 0 0 -0.714844660589D+02 f651 6 5 1 0 -0.158195539286D+05 f660 6 6 0 0 0.308126217455D+05 f700 7 0 0 0 0.291413140858D+03 f701 7 0 1 0 -0.143829199766D+04 f702 7 0 2 0 -0.100824138021D+03 f703 7 0 3 0 0.692262835499D+04 f704 7 0 4 0 -0.941094691905D+04 f705 7 0 5 0 0.373135708333D+04 f710 7 1 0 0 0.289848720668D+04 f711 7 1 1 0 -0.462937579966D+04 f712 7 1 2 0 -0.138646872105D+04 f713 7 1 3 0 0.458530052425D+04 f714 7 1 4 0 -0.150767984305D+04 f720 7 2 0 0 -0.655056239986D+04 f721 7 2 1 0 0.101376627373D+05 f722 7 2 2 0 0.555187837651D+04 f723 7 2 3 0 -0.906705107341D+04 f730 7 3 0 0 -0.720542153004D+04 f731 7 3 1 0 0.367270451222D+04 f732 7 3 2 0 0.509081842967D+04 f740 7 4 0 0 -0.108018070911D+04 f741 7 4 1 0 -0.705984266726D+04 f750 7 5 0 0 0.150810870344D+05 f800 8 0 0 0 0.188198400735D+04 f801 8 0 1 0 -0.610856584995D+04 f802 8 0 2 0 0.614745661790D+04 f803 8 0 3 0 -0.127583255190D+04 f804 8 0 4 0 -0.636995154482D+03 f810 8 1 0 0 -0.266751371464D+04 f811 8 1 1 0 0.587573005320D+04 f812 8 1 2 0 -0.299719108263D+04 f813 8 1 3 0 -0.363213125969D+02 f820 8 2 0 0 -0.526161289512D+04 f821 8 2 1 0 0.679710172138D+04 f822 8 2 2 0 -0.711026185855D+03 f830 8 3 0 0 0.238838646786D+05 f831 8 3 1 0 -0.294161448389D+05 f840 8 4 0 0 0.681292547478D+04 end DIPOLE rank 3 NPARAM 25 14 0 TYPE DIPOLE_BISECT_S1S2T_XYZ COEFF powers (powers or list) COORDS linear linear linear Orders 8 8 8 threshold 1e-8 Parameters re 0 0 0 0 1.16d0 ae 0 0 0 0 3.141592d0 x0x1x0 0 1 0 1 -11.514128746164 x1x1x0 1 1 0 1 16.708007461888 x0x1x2 0 1 2 1 1.539138304283 x0x3x0 0 3 0 1 4.425004534689 x2x1x0 2 1 0 1 4.395595401342 x1x1x2 1 1 2 1 4.888372678165 x1x3x0 1 3 0 1 -60.058750143924 x3x1x0 3 1 0 1 -25.266893823157 x0x1x4 0 1 4 1 -0.866263115935 x0x3x2 0 3 2 1 -3.923256223861 x0x5x0 0 5 0 1 61.759168598711 x2x1x2 2 1 2 1 -6.762712455935 x2x3x0 2 3 0 1 29.386959411402 x1x1x4 1 1 4 1 4.166172294342 x1x3x2 1 3 2 1 -29.587238132683 x3x1x2 3 1 2 1 -1.405358775887 x0x3x4 0 3 4 1 3.619168417688 x0x5x2 0 5 2 1 33.171030466274 x2x1x4 2 1 4 1 -3.717228644712 x4x1x2 4 1 2 1 -17.029578528534 x1x1x6 1 1 6 1 -2.302491863110 x1x3x4 1 3 4 1 -91.719503956419 x3x1x4 3 1 4 1 -45.674572145156 re 0 0 0 0 1.16d0 ae 0 0 0 0 3.141592d0 x0x0x1 0 0 1 1 -1.400595634183 x1x0x1 1 0 1 1 0.923829006087 x0x0x3 0 0 3 1 0.237652319937 x0x2x1 0 2 1 1 -2.733570171701 x2x0x1 2 0 1 1 1.511113511530 x1x0x3 1 0 3 1 0.251741861587 x1x2x1 1 2 1 1 5.696351889770 x3x0x1 3 0 1 1 -2.821056747165 x0x0x5 0 0 5 1 -0.047062420893 x0x2x3 0 2 3 1 0.425223556570 x2x0x3 2 0 3 1 -1.110184198803 x2x2x1 2 2 1 1 -29.242701580843 end