( CALCULATION OF VIBRATION ENERGIES FOR h2co MOLECULE ) ( andrey's molpro pes-II ) ( 2009, Taylor type PES 12000 cut ) KinOrder 15 (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 14 (how many polyads we calculate) enercut 80000. (energy cut in the primitive matrix for the diagonalization) END contraction npolyads 14 enercut 80000.0 coeff_thresh 1.0e-14 degeneracy 1e-2 sample_points 40 sample_attempts 500 symm_toler 1e-3 end SYMGROUP C2v(M) DIAGONALIZER SYEV enermax 18000 end dstep 0.005 (finite difference element for each mode ) COORDS local TRANSFORM R-THETA-TAU MOLTYPE zxy2 REFER-CONF RIGID (Reference configuarion: RIGID or NON-RIGID) MOLECULE h2cs (Identifying the Molecule, e.g. PH3, BiH3 - optional) verbose 5 ZMAT C 0 0 0 0 12.00000000 S 1 0 0 0 31.97207100 H 1 2 0 0 1.00782505 H 1 2 3 -2 1.00782505 end CHECK_POINT ascii kinetic save potential save external none basis_set save CONTRACT save matelem save split extmatelem none split EIGENFUNC save END sparse (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0 1,'numerov','BOND-LENGTH', 'morse', range 0,17, resc 1.0, points 1000, borders -0.35,1.00 2,'numerov','BOND-LENGTH', 'morse', range 0, 7, resc 2.0, points 1000, borders -0.5,0.9 2,'numerov','BOND-LENGTH', 'morse', range 0, 7, resc 2.0, points 1000, borders -0.5,0.9 3,'numerov','ANGLE', 'linear', range 0,14, resc 1.0, points 1000, borders -1.2,1.2 3,'numerov','ANGLE', 'linear', range 0,14, resc 1.0, points 1000, borders -1.2,1.2 4,'numerov','DIHEDRAL', 'linear', range 0,14, resc 1.0, points 2000, borders -120., 120.0 deg END equilibrium cs 0 1.608952 ch1 0 1.086848 ch2 0 1.086848 h1cs 0 121.750 deg h2cs 0 121.750 deg tau 0 180.0000 deg end specparam a_cs 0 1.79000000 a_ch1 0 1.90000000 a_ch2 0 1.90000000 end poten nparam 418 pot_type poten_zxy2_morse_cos coeff powers re_CS 0 0 0 0 0 0 1.0 1.60895252 ! ab initio equilibrium: 1.608952 1.085286 121.7652 re_CH 0 0 0 0 0 0 1.0 1.08684772 ae_HCS 0 0 0 0 0 0 1.0 121.74997455 aCS 0 0 0 0 0 0 1.0 1.79000000 aCH 0 0 0 0 0 0 1.0 1.90000000 f000000 0 0 0 0 0 0 0 0.00000000000000E+00 f100000 1 0 0 0 0 0 0 0.00000000000000E+00 f010000 0 1 0 0 0 0 0 0.00000000000000E+00 f000100 0 0 0 1 0 0 0 0.00000000000000E+00 f000001 0 0 0 0 0 1 1 0.97479198682220E+04 f200000 2 0 0 0 0 0 1 0.52386112958936E+05 f020000 0 2 0 0 0 0 1 0.37415639320258E+05 f000200 0 0 0 2 0 0 1 0.25183798817612E+05 f000002 0 0 0 0 0 2 1 0.53620227593181E+04 f110000 1 1 0 0 0 0 1 0.20803873112529E+04 f011000 0 1 1 0 0 0 1 0.54612314519968E+03 f100100 1 0 0 1 0 0 1 0.91263360923283E+04 f010100 0 1 0 1 0 0 1 -0.23597056366607E+04 f001100 0 0 1 1 0 0 1 -0.39262182007626E+04 f000110 0 0 0 1 1 0 1 0.21742359418997E+05 f100001 1 0 0 0 0 1 1 -0.22064892721127E+04 f010001 0 1 0 0 0 1 1 -0.29895998592922E+04 f000101 0 0 0 1 0 1 1 0.97850725421142E+04 f300000 3 0 0 0 0 0 1 0.14223065241438E+03 f030000 0 3 0 0 0 0 1 -0.12029037507981E+04 f000300 0 0 0 3 0 0 1 -0.63103238513644E+03 f000003 0 0 0 0 0 3 1 0.73533066992571E+03 f210000 2 1 0 0 0 0 1 -0.13075991718950E+04 f120000 1 2 0 0 0 0 1 0.30117826256452E+04 f021000 0 2 1 0 0 0 1 0.45074820360724E+03 f200100 2 0 0 1 0 0 1 -0.51005581185600E+03 f020100 0 2 0 1 0 0 1 -0.15397441894926E+04 f002100 0 0 2 1 0 0 1 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0 1 0.38718868319562E+04 f040000 0 4 0 0 0 0 1 0.29971921184419E+04 f000400 0 0 0 4 0 0 1 0.36706940072660E+03 f000004 0 0 0 0 0 4 1 0.20867998544984E+04 f310000 3 1 0 0 0 0 1 -0.12064897012893E+03 f220000 2 2 0 0 0 0 1 -0.15516318685883E+04 f022000 0 2 2 0 0 0 1 0.27138105224532E+04 f130000 1 3 0 0 0 0 1 0.22992840283953E+04 f031000 0 3 1 0 0 0 1 -0.48822179877086E+03 f300100 3 0 0 1 0 0 1 0.47918626754064E+03 f030100 0 3 0 1 0 0 1 -0.67015479105952E+03 f003100 0 0 3 1 0 0 1 -0.15887839750039E+04 f200200 2 0 0 2 0 0 1 -0.20705619091032E+04 f020200 0 2 0 2 0 0 1 -0.27639462740132E+04 f002200 0 0 2 2 0 0 1 -0.30828002942636E+04 f000220 0 0 0 2 2 0 1 0.44802382336418E+04 f100300 1 0 0 3 0 0 1 0.40194013640604E+04 f010300 0 1 0 3 0 0 1 -0.12291429566225E+03 f001300 0 0 1 3 0 0 1 -0.10174701243986E+04 f000310 0 0 0 3 1 0 1 0.14211692805932E+04 f300001 3 0 0 0 0 1 1 -0.15826411094498E+04 f030001 0 3 0 0 0 1 1 -0.14829505885318E+04 f000301 0 0 0 3 0 1 1 -0.72749732384611E+04 f200002 2 0 0 0 0 2 1 0.61042037121151E+03 f020002 0 2 0 0 0 2 1 -0.22405483615024E+04 f000202 0 0 0 2 0 2 1 -0.22089807575048E+04 f010003 0 1 0 0 0 3 1 -0.59905298309116E+02 f000103 0 0 0 1 0 3 1 0.94847956058714E+03 f211000 2 1 1 0 0 0 1 0.88088485132232E+02 f121000 1 2 1 0 0 0 1 -0.10813406379575E+04 f210100 2 1 0 1 0 0 1 0.78307520455321E+02 f201100 2 0 1 1 0 0 1 -0.60828051736228E+03 f120100 1 2 0 1 0 0 1 -0.24733362157747E+04 f102100 1 0 2 1 0 0 1 0.48427336551562E+03 f021100 0 2 1 1 0 0 1 0.19004850169304E+04 f012100 0 1 2 1 0 0 1 0.19605917673630E+04 f200110 2 0 0 1 1 0 1 -0.11056700876237E+03 f020110 0 2 0 1 1 0 1 -0.50153372745711E+04 f110200 1 1 0 2 0 0 1 -0.79968501739087E+03 f101200 1 0 1 2 0 0 1 0.94012692130807E+03 f011200 0 1 1 2 0 0 1 0.30172900076428E+04 f100210 1 0 0 2 1 0 1 -0.66667428746178E+03 f010210 0 1 0 2 1 0 1 -0.15613839750759E+04 f001210 0 0 1 2 1 0 1 -0.26179916298855E+04 f210001 2 1 0 0 0 1 1 -0.19918669307643E+03 f120001 1 2 0 0 0 1 1 0.46390107720909E+03 f021001 0 2 1 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0 0 0.45728655796000E+03 f000500 0 0 0 5 0 0 0 0.54620449614000E+03 f000005 0 0 0 0 0 5 0 -0.18627002394400E+04 f230000 2 3 0 0 0 0 0 -0.90530329398000E+03 f032000 0 3 2 0 0 0 0 0.28130490531000E+03 f140000 1 4 0 0 0 0 0 0.21851869382200E+04 f041000 0 4 1 0 0 0 0 -0.27782721507000E+03 f400100 4 0 0 1 0 0 0 -0.20210842739000E+03 f040100 0 4 0 1 0 0 0 -0.18887051298000E+03 f004100 0 0 4 1 0 0 0 -0.76194465481000E+03 f300200 3 0 0 2 0 0 0 -0.69309858178000E+03 f030200 0 3 0 2 0 0 0 -0.32649006356900E+04 f003200 0 0 3 2 0 0 0 -0.27826698332800E+04 f200300 2 0 0 3 0 0 0 0.14618650202300E+04 f020300 0 2 0 3 0 0 0 -0.13490923266600E+04 f002300 0 0 2 3 0 0 0 -0.13427889948900E+04 f000320 0 0 0 3 2 0 0 0.27063636190900E+04 f100400 1 0 0 4 0 0 0 -0.28248259909000E+03 f010400 0 1 0 4 0 0 0 0.12728095602200E+04 f001400 0 0 1 4 0 0 0 -0.48625259795000E+03 f000410 0 0 0 4 1 0 0 0.24092461316100E+04 f400001 4 0 0 0 0 1 0 -0.72271238880000E+03 f040001 0 4 0 0 0 1 0 -0.87316824262000E+03 f000401 0 0 0 4 0 1 0 -0.29909592092600E+04 f300002 3 0 0 0 0 2 0 0.14574566544100E+04 f030002 0 3 0 0 0 2 0 -0.13934705575100E+04 f000302 0 0 0 3 0 2 0 -0.30667439505900E+04 f200003 2 0 0 0 0 3 0 0.44386868453000E+03 f020003 0 2 0 0 0 3 0 0.32519512119000E+03 f100004 1 0 0 0 0 4 0 -0.25165583456000E+03 f010004 0 1 0 0 0 4 0 0.98451157654000E+03 f000104 0 0 0 1 0 4 0 -0.62281923894000E+03 f221000 2 2 1 0 0 0 0 0.20219775459000E+03 f122000 1 2 2 0 0 0 0 -0.81639463045000E+03 f131000 1 3 1 0 0 0 0 -0.38581043220000E+03 f310100 3 1 0 1 0 0 0 0.55706721640000E+02 f301100 3 0 1 1 0 0 0 -0.48600824042000E+03 f220100 2 2 0 1 0 0 0 0.19669721591000E+03 f202100 2 0 2 1 0 0 0 -0.47986389233000E+03 f022100 0 2 2 1 0 0 0 0.15568505933500E+04 f130100 1 3 0 1 0 0 0 -0.10401147507500E+04 f103100 1 0 3 1 0 0 0 0.86714098018000E+03 f031100 0 3 1 1 0 0 0 0.27787155709000E+03 f013100 0 1 3 1 0 0 0 0.42178638560000E+03 f300110 3 0 0 1 1 0 0 -0.53370958316000E+03 f030110 0 3 0 1 1 0 0 -0.44353567187500E+04 f210200 2 1 0 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