mem 385 gb ( CALCULATION OF VIBRATION ENERGIES FOR ABCD MOLECULE ) ( H3O+, fitted to points PES ) ( 2014, EXAMPLE of J=0 ) KinOrder 6 (Max order in the kinetic energy expansion) PotOrder 8 (Max order in the potential energy expansion) Natoms 4 (Number of atoms) Nmodes 6 (Number of modes = 3*Natoms-6) (ACTIVE SPACE CUTOFFS:) PRIMITIVES Npolyads 36 (how many polyads we calculate) enercut 40000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 36 (how many polyads we calculate) enercut 100000. (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-3 sample_points 40 sample_attempts 500 symm_toler 1e-4 coeff_thresh 1e-16 model j=0 END verbose 4 DIAGONALIZER SYEV enermax 20000.0 end dstep 0.005 (finite difference element for each mode ) COORDS linear (type of the internal coordinates: linear or local) TRANSFORM R-S-DELTA ( xi(chi): normal, linear, r-s-delta, r-s-rho, r-alpha-tau, see molecule.f90) MOLTYPE XY3 (Identifying type of the Molecule (e.g. XY3)) MOLECULE H3O+ (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF NON-RIGID (Reference configuarion: RIGID or NON-RIGID) SYMGROUP D3h(M) ZMAT O 0 0 0 0 15.99491463 (nuclearc masses) H 1 0 0 0 1.00782505 H 1 2 0 0 1.00782505 H 1 2 3 1 1.00782505 end CHECK_POINT HAMILTONIAN none ascii potential read kinetic read basis_set read external read CONTRACT read matelem read split extmatelem read EIGENFUNC read END sparse INTENSITY absorption exomol THRESH_INTES 1e-70 THRESH_LINE 1e-70 THRESH_COEFF 1e-14 TEMPERATURE 500.0 QSTAT 1000.0 (<0 to recalculate) ZPE 7436.620873979666 (7492.023544576356) GNS 0.0 4.0 2.0 0.0 4.0 2.0 selection (rules) 1 2 3 1 2 3 J, 0, 40 freq-window -0.001, -10000.0 energy low 0.0000,10000.00, upper -0.00,18000.0 END BASIS 0,'JKtau', Jrot 0 1,'numerov','linear', 'morse', range 0, 9, r 8, resc 4.0, points 2000, borders -0.4,2.0 1,'numerov','linear', 'morse', range 0, 9, r 8, resc 4.0, points 2000, borders -0.4,2.0 1,'numerov','linear', 'morse', range 0, 9, r 8, resc 4.0, points 2000, borders -0.4,2.0 2,'harmonic','linear', 'linear', range 0,36, r 2, resc 2.0, points 9000, borders -1.95,1.905 2,'harmonic','linear', 'linear', range 0,36, r 2, resc 2.0, points 9000, borders -1.95,1.906 3,'numerov','linear', 'linear', range 0,36, r 8, resc 1.0, points 8000, borders -55.0, 55.0 deg END EQUILIBRIUM re 0 0.97580369 re 0 0.97580369 re 0 0.97580369 alphae 0 111.9513168 deg alphae 0 111.9513168 deg alphae 0 111.9513168 deg taue 0 0.294264492 end SPECPARAM beta 0 2.1500000 beta 0 2.1500000 beta 0 2.1500000 END (H3Op_fit4_f34a.out) POTEN NPARAM 307 POT_TYPE poten_xy3_morbid_11 COEFF list (powers or list) re 0 0.97580369000000E+00 0.97580369000000E+00 0.97580369000000E+00 0.97580369000000E+00 alphae 0 0.11195131680000E+03 0.11195131680000E+03 0.11195131680000E+03 0.11195131680000E+03 beta 0 0.21500000000000E+01 0.21500000000000E+01 0.21500000000000E+01 0.21500000000000E+01 VE 0 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 FA1 1 0.19897404278336E+02 0.14015435595522E+02 0.20034047136643E+03 -0.39397050638103E+02 FA2 1 0.34574086467373E+06 0.34571015898849E+06 0.36986979743796E+06 0.34573797662920E+06 FA3 1 -0.45576605893993E+06 -0.45576605893993E+06 -0.33331103740694E+06 -0.44367769499438E+06 FA4 1 0.21457903182324E+07 0.21457903182324E+07 0.24087652544581E+07 0.21612190529751E+07 FA5 1 -0.58530933950194E+07 -0.58530933950194E+07 -0.56011641186890E+07 -0.58492215060838E+07 FA6 1 0.15884921238988E+07 0.15884921238988E+07 0.16757654489761E+07 0.15884921238988E+07 FA7 0 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 F0A1 1 0.16268793552577E+03 0.16452227727550E+03 0.10280870766223E+03 0.11525651244812E+03 F1A1 1 -0.27025577859241E+05 -0.27044883519161E+05 -0.29533158982548E+05 -0.26447137581370E+05 F2A1 1 0.20463954769927E+05 0.20463954769927E+05 -0.10195185187514E+04 0.13090285731722E+05 F3A1 1 -0.33527671623251E+06 -0.33527671623251E+06 -0.12711302103946E+07 -0.33527671623251E+06 F4A1 1 0.66382227146703E+06 0.66382227146703E+06 0.93338538277244E+06 0.66382227146703E+06 F5A1 1 -0.11617163240273E+07 -0.11617163240273E+07 -0.11617163240273E+07 -0.11617163240273E+07 F6A1 0 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 F11 1 0.40506656704061E+05 0.40504738001200E+05 0.40595984704982E+05 0.40460150044744E+05 F1A11 1 -0.16489078775371E+05 -0.16225279762952E+05 -0.17736303854125E+05 -0.15829096273999E+05 F2A11 1 0.56367112995262E+05 0.56367112995262E+05 -0.20374642744029E+06 0.56367112995262E+05 F3A11 1 -0.28189959025987E+06 -0.28189959025987E+06 -0.28189959025987E+06 -0.28189959025987E+06 F4A11 1 0.52541123271390E+06 0.52541123271390E+06 0.52541123271390E+06 0.52541123271390E+06 F0A12 1 0.32769793138636E+03 0.32922550790507E+03 0.10542713943444E+03 0.30239696939128E+03 F1A12 1 0.86330459959243E+04 0.85147538483964E+04 0.14575772835233E+05 0.60320387752317E+04 F2A12 1 -0.38804111257235E+05 -0.38804111257235E+05 0.35168656083846E+06 -0.38804111257235E+05 F3A12 1 -0.12433472487663E+06 -0.12433472487663E+06 -0.12433472487663E+06 -0.12433472487663E+06 F4A12 1 0.33390853002542E+06 0.33390853002542E+06 0.33390853002542E+06 0.33390853002542E+06 F0A14 1 -0.15596254390268E+04 -0.15530975356880E+04 -0.13827981778370E+04 -0.16954156413722E+04 F1A14 1 -0.12854943086281E+05 -0.13956550694989E+05 -0.12842613549483E+05 -0.25970778607164E+05 F2A14 1 -0.78341678219637E+05 -0.78341678219637E+05 -0.23227526843721E+06 -0.78341678219637E+05 F3A14 1 0.10573926510717E+06 0.10573926510717E+06 0.10573926510717E+06 0.10573926510717E+06 F4A14 1 -0.23787880349468E+06 -0.23787880349468E+06 -0.23787880349468E+06 -0.23787880349468E+06 F0A44 1 0.14614291079450E+05 0.14610834654739E+05 0.14618658276701E+05 0.14615618109862E+05 F1A44 1 0.71935703650342E+05 0.71655578466601E+05 0.73124175523524E+05 0.71655578466601E+05 F2A44 1 -0.15179709155139E+06 -0.15179709155139E+06 -0.15052018165333E+06 -0.15179709155139E+06 F3A44 1 0.34036676145435E+06 0.34036676145435E+06 0.34036676145435E+06 0.34036676145435E+06 F4A44 1 -0.21708722345474E+06 -0.21708722345474E+06 -0.21708722345474E+06 -0.21708722345474E+06 F0A111 1 -0.31672403328134E+04 -0.31672403328134E+04 -0.22656412723410E+04 -0.22656412723410E+04 F1A111 1 -0.26849566349391E+05 -0.26849566349391E+05 -0.26849566349391E+05 -0.26849566349391E+05 F2A111 1 0.18715562862850E+05 0.18715562862850E+05 0.18715562862850E+05 0.18715562862850E+05 F3A111 1 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0.14738522112710E+05 0.14738522112710E+05 F0A1112 1 -0.17225802532853E+04 -0.17225802532853E+04 -0.17225802532853E+04 -0.17225802532853E+04 F1A1112 1 -0.68327871416000E+03 -0.68327871416000E+03 -0.68327871416000E+03 -0.68327871416000E+03 F2A1112 1 -0.47292811509500E+04 -0.47292811509500E+04 -0.47292811509500E+04 -0.47292811509500E+04 F0A1114 1 -0.40093129445942E+04 -0.40093129445942E+04 -0.40093129445942E+04 -0.40093129445942E+04 F1A1114 1 -0.42348074118800E+04 -0.42348074118800E+04 -0.42348074118800E+04 -0.42348074118800E+04 F2A1114 1 -0.11483382942470E+05 -0.11483382942470E+05 -0.11483382942470E+05 -0.11483382942470E+05 F1122 1 0.96934056746796E+04 0.96934056746796E+04 0.96934056746796E+04 0.96934056746796E+04 F1A1122 1 0.25912785060900E+04 0.25912785060900E+04 0.25912785060900E+04 0.25912785060900E+04 F2A1122 1 -0.32480198775000E+04 -0.32480198775000E+04 -0.32480198775000E+04 -0.32480198775000E+04 F0A1123 1 0.80540465058204E+04 0.80540465058204E+04 0.80540465058204E+04 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