( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE ) ( H2S from Per Jensen-Polyanskii paper ) ( 2006, Morbid type PES ) KinOrder 6 (Max order in the kinetic energy expansion) PotOrder 8 (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 28 (how many polyads we calculate) enercut 38000.0 (energy cut in the primitive matrix for the diagonalization) END (P = resc1*n1 + resc2*n2 + resc3*n3 <=Npolyads) (P = 2*n1 + 2*n2 + 1*n3 <=Npolyads) CONTRACTION Npolyads 28 (how many polyads we calculate) sample_points 40 END control step 1 external end SYMGROUP C2v(M) DIAGONALIZER syev end verbose 4 dstep 1.0e-02 (finite difference element for each mode ) COORDS linear (type of the internal coordinates: linear or local) TRANSFORM r-rho (r-rho ( 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 H2S (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF RIGID (Reference configuarion: RIGID or NON-RIGID) ZMAT S 0 0 0 0 31.97207070 H 1 0 0 0 1.00782505 H 1 2 0 0 1.00782505 end (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0 1,'numerov','linear', 'morse', range 0, 28, resc 2.0, points 1000,borders -0.5,1.40 1,'numerov','linear', 'morse', range 0, 28, resc 2.0, points 1000,borders -0.5,1.40 2,'numerov','linear', 'linear', range 0, 28, resc 1.0, points 4000,borders 4.0,150.0 deg END sparse EQUILIBRIUM re13 1 1.3359007d0 (i0: 1.33756337958 ) re13 1 1.3359007d0 alphae 0 92.265883d0 DEG (i0: 92.2598610421) end SPECPARAM aa 0 1.70400000d0 aa 0 1.70400000d0 END POTEN NPARAM 99 POT_TYPE poten_xy2_tyuterev COEFF list (powers or list) b1 0 0.80000000000000E+06 b2 0 0.80000000000000E+05 g1 0 0.13000000000000E+02 g2 0 0.55000000000000E+01 f000 0 0.00000000000000E+00 f001 1 0.25298724728304E+01 f100 1 0.76001446034650E+01 f002 1 0.19119869561968E+05 f101 1 -0.26337942369521E+04 f110 1 -0.34641383728936E+03 f200 1 0.37146640335080E+05 f003 1 0.10372456946123E+04 f102 1 -0.48366811961179E+04 f111 1 0.31178979423415E+04 f201 1 -0.12711176182111E+04 f210 1 -0.18726215609860E+03 f300 1 -0.11796148983875E+04 f004 1 0.47473763424544E+04 f103 1 -0.13610350468586E+04 f112 1 0.29144380025635E+04 f202 1 -0.50653357937930E+04 f211 1 -0.11097146714230E+04 f220 1 0.10375282984635E+03 f301 1 0.48047328722297E+04 f310 1 -0.14060018110572E+03 f400 1 0.22425353263397E+04 f005 1 0.17914500029660E+04 f104 1 -0.98184202293571E+03 f113 1 0.61294305063749E+02 f203 1 -0.27151696719548E+04 f212 1 0.26119013667838E+04 f221 1 -0.61703073530707E+04 f302 1 -0.48833736184025E+04 f311 1 0.10049289144454E+04 f320 1 0.28708061338852E+03 f401 1 0.67852017509792E+04 f410 1 -0.10489708631647E+04 f500 1 0.74727382498639E+03 f006 1 0.20496523413380E+04 f105 1 0.24807517966824E+03 f114 1 -0.19578362789532E+04 f204 1 0.70166633265091E+02 f213 1 0.51823676755422E+04 f222 1 -0.29736603824162E+04 f303 1 -0.39068887749886E+04 f312 1 0.22707809418082E+04 f321 1 0.23793551966211E+05 f330 1 -0.34932314882947E+04 f402 1 0.85923207392547E+03 f411 1 -0.11327987267957E+05 f420 1 0.37668571305335E+03 f501 1 -0.15953549707091E+05 f510 1 0.14890386471456E+04 f600 1 0.51484402685677E+03 f007 1 -0.54617014746870E+04 f106 1 -0.69943515992635E+02 f115 1 0.17427705522754E+04 f205 1 0.29147560120520E+03 f214 1 -0.33646004327917E+04 f223 1 -0.11202273117182E+04 f304 1 -0.38323335633188E+03 f313 1 0.26441151817245E+04 f322 1 0.19366049577246E+04 f331 1 0.38175718811604E+04 f403 1 0.30778367811357E+04 f412 1 -0.26353881747532E+04 f421 1 0.83999500575225E+04 f430 1 -0.52450951528119E+04 f502 1 -0.34729416630406E+03 f511 1 -0.50050684462558E+04 f520 1 -0.28211904320344E+04 f601 1 -0.10580696087439E+05 f610 1 0.53782996209764E+04 f700 1 -0.99734750908249E+03 f008 1 -0.74046834718425E+03 f107 0 0.00000000000000E+00 f116 0 0.00000000000000E+00 f206 0 0.00000000000000E+00 f215 0 0.00000000000000E+00 f224 0 0.00000000000000E+00 f305 0 0.00000000000000E+00 f314 0 0.00000000000000E+00 f323 0 0.00000000000000E+00 f332 0 0.00000000000000E+00 f404 0 0.00000000000000E+00 f413 0 0.00000000000000E+00 f422 0 0.00000000000000E+00 f431 0 0.00000000000000E+00 f440 0 0.00000000000000E+00 f503 0 0.00000000000000E+00 f512 0 0.00000000000000E+00 f521 0 0.00000000000000E+00 f530 0 0.00000000000000E+00 f602 0 0.00000000000000E+00 f611 0 0.00000000000000E+00 f620 0 0.00000000000000E+00 f701 0 0.00000000000000E+00 f710 0 0.00000000000000E+00 f800 0 0.00000000000000E+00 end DIPOLE (CCSD(T)/aug-cc-pV(6+d)Z,after adding the corrections,dump=1,17Sept2013 (the complete surface up to 10000cm-1) rank 3 NPARAM 72 99 0 TYPE xy2_pq_coeff COEFF list (powers or list) COORDS linear linear cosrho Orders 10 10 10 Parameters re 0 0.133600000000E+01 alphae 0 0.922000000000E+02 f03y1y0y0 7 0.00478832298768 0.188126995065E-02 f04y1y0y1 7 -0.76979371155700 0.766116107791E+00 f05y2y0y0 6 -0.23510259705300 0.234163364342E+00 f06y1y0y2 6 0.22148707034900 -0.214848575074E+00 f07y2y0y1 6 0.39210356641800 -0.381130329106E+00 f08y2y1y0 6 -0.23531323856200 0.210289632116E+00 f09y3y0y0 6 -0.20192058475000 0.184308182225E+00 f10y1y0y3 5 -0.04406670432450 0.151243953097E+00 f11y2y0y2 5 -0.08155801815960 0.208288272186E+00 f12y2y1y1 5 -0.22732589567600 0.290896625756E+00 f13y3y0y1 5 -0.42901497958100 -0.539593935011E+00 f14y3y1y0 5 -0.08342893145700 -0.765728139874E-01 f15y4y0y0 0 0.32742586865100 -0.000000000000E+00 f16y1y0y4 4 0.35835788269200 -0.358361323318E+00 f17y2y0y3 4 0.01101719774270 -0.106958901383E+00 f18y2y1y2 4 0.86537852828000 -0.636390589538E+00 f19y3y0y2 4 -0.74141092287700 0.909716442709E+00 f20y3y1y1 4 -0.31440493326500 0.319030654909E+00 f21y3y2y0 0 0.00000000000000 -0.000000000000E+00 f22y4y0y1 4 0.84582980447000 0.960307875670E-01 f23y4y1y0 4 -0.34837144518800 0.625585129492E-01 f24y5y0y0 3 0.47161811756700 -0.429623851011E+00 f25y1y0y5 3 -0.46659525419400 0.132994431725E+00 f26y2y0y4 3 -0.45517814081000 0.457424364472E-01 f27y2y1y3 3 0.85332644680100 -0.578239381328E+00 f28y3y0y3 3 0.34423282322100 -0.378059389399E+00 f29y3y1y2 3 1.45102983805000 -0.345734705690E+00 f30y3y2y1 3 1.07338903107000 -0.138889718222E+01 f31y4y0y2 3 -1.75612011876000 0.251992958237E+00 f33y4y1y1 3 -3.34559352047000 -0.117357241483E+00 f33y4y2y0 3 0.00000000000000 0.452469091923E+00 f34y5y0y1 3 2.02849627363000 0.223776601391E+00 f35y5y1y0 3 1.19866670605000 0.764208120241E+00 f36y6y0y0 3 -9.26719338566000 -0.105614296386E+01 f37y1y0y6 0 0.00000000000000 0.000000000000E+00 f38y2y0y5 0 0.00000000000000 0.000000000000E+00 f39y2y1y4 0 0.00000000000000 0.000000000000E+00 f40y3y0y4 0 0.00000000000000 0.000000000000E+00 f41y3y1y3 0 0.00000000000000 0.000000000000E+00 f42y3y2y2 0 0.00000000000000 0.000000000000E+00 f43y4y0y3 0 0.00000000000000 0.000000000000E+00 f44y4y1y2 0 0.00000000000000 0.000000000000E+00 f45y4y2y1 0 0.00000000000000 0.000000000000E+00 f46y4y3y0 0 0.00000000000000 0.000000000000E+00 f47y5y0y2 0 0.00000000000000 0.000000000000E+00 f48y5y1y1 0 0.00000000000000 0.000000000000E+00 f49y5y2y0 0 0.00000000000000 0.000000000000E+00 f50y6y0y1 0 0.00000000000000 0.000000000000E+00 f51y6y1y0 0 0.00000000000000 0.000000000000E+00 f52y7y0y0 0 0.00000000000000 0.000000000000E+00 f53y1y0y7 0 0.00000000000000 0.000000000000E+00 f54y2y0y6 0 0.00000000000000 0.000000000000E+00 f55y2y1y5 0 0.00000000000000 0.000000000000E+00 f56y3y0y5 0 0.00000000000000 0.000000000000E+00 f57y3y1y4 0 0.00000000000000 0.000000000000E+00 f58y3y2y3 0 0.00000000000000 0.000000000000E+00 f59y4y0y4 0 0.00000000000000 0.000000000000E+00 f60y4y1y3 0 0.00000000000000 0.000000000000E+00 f61y4y2y2 0 0.00000000000000 0.000000000000E+00 f62y4y3y1 0 0.00000000000000 0.000000000000E+00 f63y5y0y3 0 0.00000000000000 0.000000000000E+00 f64y5y1y2 0 0.00000000000000 0.000000000000E+00 f65y5y2y1 0 0.00000000000000 0.000000000000E+00 f66y5y3y0 0 0.00000000000000 0.000000000000E+00 f67y6y0y2 0 0.00000000000000 0.000000000000E+00 f68y6y1y1 0 0.00000000000000 0.000000000000E+00 f69y6y2y0 0 0.00000000000000 0.000000000000E+00 f70y7y0y1 0 0.00000000000000 0.000000000000E+00 f71y7y1y0 0 0.00000000000000 0.000000000000E+00 f72y8y0y0 0 0.00000000000000 0.000000000000E+00 re 0 0.133600000000E+01 alphae 0 0.922000000000E+02 dummy 0 0.000000000000E+00 dummy 0 0.000000000000E+00 xp(1) 8 0.97158658697800 0.970377596060E+00 x0x0x1 7 -0.15466926924400 -0.156837114757E+00 x1x0x0 7 -0.01035470359510 -0.165764169315E-01 x0x0x2 7 0.63167822571900 0.632564543297E+00 x0x2x0 7 0.46830660318200 0.464408035796E+00 x1x0x1 7 -0.19974418476500 -0.197975403186E+00 x2x0x0 7 -0.16094506834900 -0.160434409419E+00 x0x0x3 6 0.14924506451000 0.168021430016E+00 x0x2x1 6 -0.19313674405600 -0.192829161785E+00 x1x0x2 6 0.25356003627700 0.250755966598E+00 x1x2x0 6 0.07494271031310 0.493970051598E-01 x2x0x1 6 0.09784586236700 0.106134206589E+00 x3x0x0 6 -0.24732253159900 -0.198725147750E+00 x0x0x4 6 0.49789943549500 0.481235276461E+00 x0x2x2 6 0.13972743185600 0.850017480509E-01 x0x4x0 6 0.00000000000000 -0.160926567199E+00 x1x0x3 6 -0.29647890379300 -0.394103045003E+00 x1x2x1 6 0.03755065171560 -0.107046936500E+00 x2x0x2 6 0.11894339122000 -0.106097561780E+00 x2x2x0 6 0.15024967971300 -0.739618226906E-01 x3x0x1 6 -0.38093278215600 -0.132298443049E+00 x4x0x0 6 0.39823892560300 0.103698808754E+00 x0x0x5 5 0.41943697460200 0.348637678516E+00 x0x2x3 5 -0.07972312399300 -0.100924455228E+00 x0x4x1 5 0.84442182139600 0.808045360441E+00 x1x0x4 5 -0.18166970891600 -0.152855330175E+00 x1x2x2 5 0.39566287501700 0.394348766397E+00 x1x4x0 8 0.53960680895200 -0.282422619877E-01 x2x0x3 5 -0.71381799596100 -0.523285558738E+00 x2x2x1 5 -0.77371325694500 -0.686994272833E+00 x3x0x2 5 -0.11891843592600 0.237868538360E+00 x3x2x0 5 -0.11903065250500 0.264312310529E+00 x4x0x1 5 0.52299946792400 -0.202465039141E+00 x5x0x0 5 0.14494631365200 -0.169683589586E+00 x0x0x6 4 0.83561928873700 0.859743150583E+00 x0x2x4 4 -0.11028723925200 0.715550992910E-01 x0x4x2 4 -0.99393679562700 -0.431374041054E-01 x0x6x0 4 -0.81344284335100 -0.634793447797E+00 x1x0x5 4 -0.26744777730700 0.507989935346E+00 x1x2x3 4 1.39085188424000 0.983624523679E+00 x1x4x1 4 0.19471359578300 -0.274865665947E+00 x2x0x4 8 0.36788560167500 -0.529971789098E-01 x2x2x2 0 0.75201022025000 0.000000000000E+00 x2x4x0 4 1.78047067626000 0.550282019437E+01 x3x0x3 8 -2.35559011703000 -0.366302249333E-01 x3x2x1 4 -2.47076517208000 -0.689530664791E+00 x4x0x2 4 0.00000000000000 0.309583579164E+01 x4x2x0 4 4.59039539209000 0.422395308098E+00 x5x0x1 0 0.51785284265400 0.000000000000E+00 x6x0x0 4 -7.83392690144000 -0.124884010688E+01 x0x0x7 0 0.00000000000000 0.000000000000E+00 x0x2x5 0 0.00000000000000 0.000000000000E+00 x0x4x3 0 0.00000000000000 0.000000000000E+00 x0x6x1 0 0.00000000000000 0.000000000000E+00 x1x0x6 0 0.00000000000000 0.000000000000E+00 x1x2x4 0 0.00000000000000 0.000000000000E+00 x1x4x2 0 0.00000000000000 0.000000000000E+00 x1x6x0 0 0.00000000000000 0.000000000000E+00 x2x0x5 0 0.00000000000000 0.000000000000E+00 x2x2x3 0 0.00000000000000 0.000000000000E+00 x2x4x1 0 0.00000000000000 0.000000000000E+00 x3x0x4 0 0.00000000000000 0.000000000000E+00 x3x2x2 0 0.00000000000000 0.000000000000E+00 x3x4x0 0 0.00000000000000 0.000000000000E+00 x4x0x3 0 0.00000000000000 0.000000000000E+00 x4x2x1 0 0.00000000000000 0.000000000000E+00 x5x0x2 0 0.00000000000000 0.000000000000E+00 x5x2x0 0 0.00000000000000 0.000000000000E+00 x6x0x1 0 0.00000000000000 0.000000000000E+00 x7x0x0 0 0.00000000000000 0.000000000000E+00 x0x0x8 0 0.00000000000000 0.000000000000E+00 x0x2x6 0 0.00000000000000 0.000000000000E+00 x0x4x4 0 0.00000000000000 0.000000000000E+00 x0x6x2 0 0.00000000000000 0.000000000000E+00 x0x8x0 0 0.00000000000000 0.000000000000E+00 x1x0x7 0 0.00000000000000 0.000000000000E+00 x1x2x5 0 0.00000000000000 0.000000000000E+00 x1x4x3 0 0.00000000000000 0.000000000000E+00 x1x6x1 0 0.00000000000000 0.000000000000E+00 x2x0x6 0 0.00000000000000 0.000000000000E+00 x2x2x4 0 0.00000000000000 0.000000000000E+00 x2x4x2 0 0.00000000000000 0.000000000000E+00 x2x6x0 0 0.00000000000000 0.000000000000E+00 x3x0x5 0 0.00000000000000 0.000000000000E+00 x3x2x3 0 0.00000000000000 0.000000000000E+00 x3x4x1 0 0.00000000000000 0.000000000000E+00 x4x0x4 0 0.00000000000000 0.000000000000E+00 x4x2x2 0 0.00000000000000 0.000000000000E+00 x4x4x0 0 0.00000000000000 0.000000000000E+00 x5x0x3 0 0.00000000000000 0.000000000000E+00 x5x2x1 0 0.00000000000000 0.000000000000E+00 x6x0x2 0 0.00000000000000 0.000000000000E+00 x6x2x0 0 0.00000000000000 0.000000000000E+00 x7x0x1 0 0.00000000000000 0.000000000000E+00 x8x0x0 0 0.00000000000000 0.000000000000E+00 end