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 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 48 (how many polyads we calculate) enercut 90000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 48 (how many polyads in the contracted represent.) enercut 50000. (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 ) 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 O 0 0 0 0 15.990526 H 1 0 0 0 1.007276 H 1 2 0 0 1.007276 end DIAGONALIZER SYEV enermax 40000 end CHECK_POINT hamiltonian none ascii kinetic read potential read external save basis_set save contract read matelem read split extmatelem save eigenfunc none END (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0, krot 60 1,'numerov','rational', 'morse', range 0,32, resc 1.5, points 2000, borders -0.35,0.8 1,'numerov','rational', 'morse', range 0,32, resc 1.5, points 2000, borders -0.35,0.8 2,'laguerre-k','linear','linear', range 0,48, resc 1.0, points 4000, borders 0.,160.0 deg END EQUILIBRIUM re13 1 0.958649d0 re13 1 0.958649d0 alphae 0 104.3475d0 DEG end SPECPARAM aa 0 2.2 aa 0 2.2 END KINETIC kinetic_type KINETIC_XY2_EKE_BISECT END POTEN NPARAM 3 POT_TYPE POTEN_user COEFF list (powers or list) re13 1 0.958649d0 phie 0 104.3475d0 DEG a 0 2.2 end EXTERNAL (spin-rotational tensors of H2O calculated with CCSD(T)/aug-cc-pwCVTZ in CFOUR) rank 5 NPARAM 89 89 89 89 89 (order of elements Cxx, Cyy, Czz, Cxz, Czx; order of singularity parameter: Cxx, Cxz, Cyy, Czx, Czz, see prop_xy2_spinrot.f90) DMS_TYPE XY2_SR-BISECT COEFF list dstep 0.005 COORDS linear Order 8 parameters singularity 0 0 (singularity of Cxx) icentre 0 1.0 (icentre H1 (=1) or H2 (=2)) re 0 0.957000000000 alpha 0 104.520000000000 beta 0 0.000000000000 f000 1 45.354262673591 f100 1 -162.224750334328 f200 1 361.992675238851 f300 1 -443.645934251925 f400 1 555.404834206933 f500 1 -382.070831057938 f600 1 68.554708923953 f010 1 -8.759552032187 f020 1 52.960066805987 f030 1 281.521409230235 f040 1 -1881.660164467414 f050 1 2017.405219604653 f060 1 -596.666983475808 f001 1 -0.615729678853 f002 0 0.000000000000 f003 0 0.000000000000 f004 1 -6.837385641532 f005 1 4.327822368187 f006 1 -0.606570020707 f110 1 68.149701006932 f120 1 -50.207883982710 f130 1 -1616.396463816992 f140 1 3612.381254102815 f150 1 -754.274991996613 f210 1 99.147537234130 f220 1 -1417.623498141176 f230 1 3511.851239409126 f240 1 -1992.278840924803 f310 1 -383.689196247164 f320 1 1713.355868774508 f330 1 -1765.273846466945 f410 0 0.000000000000 f420 1 -513.462476379200 f510 1 105.565235296259 f101 1 -3.945257016241 f102 1 67.668164780201 f103 1 -11.591861957334 f104 0 0.000000000000 f105 1 -1.064167771960 f201 1 24.974043470235 f202 1 -165.237269127261 f203 1 30.881983333690 f204 0 0.000000000000 f301 1 -89.471009987425 f302 1 208.781399256509 f303 1 -23.623636417858 f401 1 -105.662765474179 f402 1 -77.504479734510 f501 1 132.627204851451 f011 0 0.000000000000 f012 1 -20.708139853498 f013 1 14.313017618101 f014 1 -14.480265021627 f015 1 4.762846657669 f021 1 98.224474992491 f022 1 -254.878366985221 f023 1 158.239981861315 f024 1 -37.337204064517 f031 1 -273.075227835870 f032 1 -51.297715324794 f033 1 42.989990151494 f041 1 1323.305280856761 f042 1 -208.889461636625 f051 1 -738.816206683949 f111 0 0.000000000000 f112 0 0.000000000000 f113 1 35.105081601495 f114 1 -8.381687794701 f121 1 181.604033984918 f122 1 -171.141367830695 f123 1 68.039038829984 f131 1 722.281942040633 f132 1 207.987133759660 f141 1 -1704.939131712996 f211 1 -159.292624181520 f212 1 -50.618889348978 f213 0 0.000000000000 f221 1 1015.501652084168 f222 1 -286.029151668746 f231 1 -1214.633319051042 f311 1 416.383392667492 f312 0 0.000000000000 f321 1 -363.170704548987 f411 1 -108.548101970253 singularity 0 -1 (singularity of Cxz) icentre 0 1.0 (icentre H1 (=1) or H2 (=2)) re 0 0.957000000000 alpha 0 104.520000000000 beta 0 0.000000000000 f000 1 45.737115741908 f100 1 -161.859136555187 f200 1 360.613586861027 f300 1 -434.543240259364 f400 1 431.954449836736 f500 1 -309.989884661544 f600 1 85.335733824970 f010 1 -1.225992156614 f020 1 -20.052036417281 f030 1 6.682813661974 f040 1 24.214726803819 f050 1 -15.173190191307 f060 1 7.434679324289 f001 1 -6.265491358666 f002 1 58.076130098927 f003 1 -75.868967289809 f004 1 55.722844384547 f005 1 -23.034410808349 f006 1 4.043824806163 f110 1 30.386936018689 f120 1 -32.953867758892 f130 1 -104.680793351747 f140 1 33.900534482059 f150 0 0.000000000000 f210 1 76.586901583254 f220 0 0.000000000000 f230 1 -184.236310894655 f240 0 0.000000000000 f310 1 -74.028608678755 f320 1 155.324849639124 f330 1 110.118289234097 f410 1 -61.035873936051 f420 0 0.000000000000 f510 0 0.000000000000 f101 0 0.000000000000 f102 1 -25.537927149704 f103 1 5.121380768734 f104 1 10.975213346449 f105 1 -3.749628011530 f201 1 -25.044552881153 f202 0 0.000000000000 f203 1 11.385962365620 f204 1 -5.990305621920 f301 1 -43.961775619998 f302 0 0.000000000000 f303 1 9.086084504801 f401 1 70.529517726547 f402 1 -23.803569566885 f501 0 0.000000000000 f011 1 18.855465298505 f012 1 -44.424750903384 f013 1 51.410697623147 f014 1 -33.718682073530 f015 1 8.336841437540 f021 1 91.875039793601 f022 1 -129.092348668515 f023 1 81.190329744877 f024 1 -19.559930645793 f031 0 0.000000000000 f032 1 3.727041526388 f033 0 0.000000000000 f041 1 -35.541887510885 f042 1 12.331872298738 f051 0 0.000000000000 f111 1 -59.552841446623 f112 1 113.612494573616 f113 1 -80.343377068027 f114 1 20.693757959549 f121 1 70.447119273355 f122 1 -105.098771685274 f123 1 38.398572147379 f131 1 149.971726846796 f132 1 -69.200046008432 f141 0 0.000000000000 f211 1 -236.504589435058 f212 1 197.211725624259 f213 1 -54.056281020741 f221 0 0.000000000000 f222 1 19.428423951159 f231 1 93.698057717378 f311 1 107.661821775584 f312 1 -41.290152800873 f321 1 -114.164142937060 f411 1 42.539828461639 singularity 0 0 (singularity of Cyy) icentre 0 1.0 (icentre H1 (=1) or H2 (=2)) re 0 0.957000000000 alpha 0 104.520000000000 beta 0 0.000000000000 f000 0 0.000000000000 f100 0 0.000000000000 f200 0 0.000000000000 f300 0 0.000000000000 f400 0 0.000000000000 f500 0 0.000000000000 f600 0 0.000000000000 f010 0 0.000000000000 f020 0 0.000000000000 f030 0 0.000000000000 f040 0 0.000000000000 f050 0 0.000000000000 f060 0 0.000000000000 f001 1 11.779381430463 f002 1 -51.922332813112 f003 1 103.774734759919 f004 1 -70.905104202883 f005 1 21.778990935164 f006 1 -2.443076478560 f110 0 0.000000000000 f120 0 0.000000000000 f130 0 0.000000000000 f140 0 0.000000000000 f150 0 0.000000000000 f210 0 0.000000000000 f220 0 0.000000000000 f230 0 0.000000000000 f240 0 0.000000000000 f310 0 0.000000000000 f320 0 0.000000000000 f330 0 0.000000000000 f410 0 0.000000000000 f420 0 0.000000000000 f510 0 0.000000000000 f101 1 -33.590002007411 f102 1 93.961551388312 f103 1 -141.545043563545 f104 1 63.115743039831 f105 1 -9.689509030679 f201 1 -61.936315833799 f202 1 172.301217190131 f203 1 -48.189885955865 f204 1 4.975664364517 f301 0 0.000000000000 f302 1 -94.497106131747 f303 1 6.917977307207 f401 0 0.000000000000 f402 1 49.052362475106 f501 1 -11.594951919323 f011 1 34.771787332038 f012 1 -197.666621029010 f013 1 237.973308145043 f014 1 -107.119749247204 f015 1 18.121677544607 f021 1 -318.006036680190 f022 1 543.171137844871 f023 1 -370.984473082895 f024 1 85.588139414781 f031 1 -708.037687414566 f032 1 817.102198483828 f033 1 -258.049652781587 f041 1 -129.158316559354 f042 1 185.311421576852 f051 1 -191.544389932474 f111 1 23.913243388909 f112 1 109.816768617196 f113 1 -110.080550092562 f114 1 23.642919669283 f121 1 531.321870321246 f122 1 -558.342230268615 f123 1 171.749025548233 f131 1 698.476841679766 f132 1 -377.052007895039 f141 1 89.349206062968 f211 1 -287.735487864218 f212 1 288.953881974095 f213 1 -85.397910818929 f221 1 -497.620285126493 f222 1 223.387288816495 f231 1 -172.092243493111 f311 0 0.000000000000 f312 0 0.000000000000 f321 1 222.612484688884 f411 1 50.135116945968 singularity 0 0 (singularity of Czx) icentre 0 1.0 (icentre H1 (=1) or H2 (=2)) re 0 0.957000000000 alpha 0 104.520000000000 beta 0 0.000000000000 f000 0 0.000000000000 f100 0 0.000000000000 f200 0 0.000000000000 f300 0 0.000000000000 f400 0 0.000000000000 f500 0 0.000000000000 f600 0 0.000000000000 f010 0 0.000000000000 f020 0 0.000000000000 f030 0 0.000000000000 f040 0 0.000000000000 f050 0 0.000000000000 f060 0 0.000000000000 f001 1 -38.366182401206 f002 1 -10.540063969030 f003 1 30.888189259160 f004 1 -13.637431620642 f005 1 2.167109442172 f006 0 0.000000000000 f110 0 0.000000000000 f120 0 0.000000000000 f130 0 0.000000000000 f140 0 0.000000000000 f150 0 0.000000000000 f210 0 0.000000000000 f220 0 0.000000000000 f230 0 0.000000000000 f240 0 0.000000000000 f310 0 0.000000000000 f320 0 0.000000000000 f330 0 0.000000000000 f410 0 0.000000000000 f420 0 0.000000000000 f510 0 0.000000000000 f101 1 -17.084399514565 f102 1 197.262724833516 f103 1 -179.996825263498 f104 1 67.224676831342 f105 1 -10.399771088073 f201 1 -333.822002001117 f202 1 296.819567544465 f203 1 -148.577108303351 f204 1 33.218268801462 f301 1 162.348793506031 f302 1 29.156650125112 f303 1 -31.318691026402 f401 1 -149.203517313768 f402 1 39.691258401110 f501 1 20.807988171903 f011 1 -14.512528387108 f012 1 -18.705457185862 f013 1 23.573866019832 f014 1 -12.316258485020 f015 1 2.398106101703 f021 1 -68.237297681656 f022 1 27.344580217562 f023 0 0.000000000000 f024 1 -6.771985362621 f031 1 -489.419906354219 f032 1 302.552869146547 f033 1 -39.949278225472 f041 1 514.119248986869 f042 1 -120.657603461191 f051 1 -309.024406842206 f111 1 -195.704988677438 f112 1 355.299690375571 f113 1 -196.809124921058 f114 1 37.598186494406 f121 1 -139.498616252439 f122 0 0.000000000000 f123 1 55.543549871558 f131 1 1457.202671304957 f132 1 -497.812191343528 f141 1 -581.139596927229 f211 1 -139.927016116750 f212 1 45.814280936266 f213 0 0.000000000000 f221 1 567.195310379193 f222 1 -146.912901959831 f231 1 -893.789581614201 f311 1 329.022921552733 f312 1 -105.255094724581 f321 1 -316.358512874049 f411 1 -106.836566248474 singularity 0 -1 (singularity of Czz) icentre 0 1.0 (icentre H1 (=1) or H2 (=2)) re 0 0.957000000000 alpha 0 104.520000000000 beta 0 0.000000000000 f000 0 0.000000000000 f100 0 0.000000000000 f200 0 0.000000000000 f300 0 0.000000000000 f400 0 0.000000000000 f500 0 0.000000000000 f600 0 0.000000000000 f010 0 0.000000000000 f020 0 0.000000000000 f030 0 0.000000000000 f040 0 0.000000000000 f050 0 0.000000000000 f060 0 0.000000000000 f001 1 -14.323367055154 f002 1 -13.535575375236 f003 1 6.041734867134 f004 0 0.000000000000 f005 1 1.564547343153 f006 1 -0.566759820374 f110 0 0.000000000000 f120 0 0.000000000000 f130 0 0.000000000000 f140 0 0.000000000000 f150 0 0.000000000000 f210 0 0.000000000000 f220 0 0.000000000000 f230 0 0.000000000000 f240 0 0.000000000000 f310 0 0.000000000000 f320 0 0.000000000000 f330 0 0.000000000000 f410 0 0.000000000000 f420 0 0.000000000000 f510 0 0.000000000000 f101 1 86.541586177091 f102 0 0.000000000000 f103 0 0.000000000000 f104 1 -18.895597235799 f105 1 4.467749096353 f201 1 -99.030378575135 f202 1 -164.159014418686 f203 1 129.767384978362 f204 1 -19.470701243000 f301 1 220.095877197397 f302 0 0.000000000000 f303 1 -20.747373244482 f401 1 -131.742382429750 f402 0 0.000000000000 f501 1 35.594474602904 f011 0 0.000000000000 f012 1 -37.840393308009 f013 1 25.552013433268 f014 0 0.000000000000 f015 0 0.000000000000 f021 1 -216.813265059124 f022 1 302.417688294633 f023 1 -196.987279577431 f024 1 44.775222005638 f031 1 -336.884017220777 f032 1 317.123239603837 f033 1 -94.551915645661 f041 1 65.840464595970 f042 1 72.778165529971 f051 1 -200.197564540131 f111 1 28.220609425605 f112 0 0.000000000000 f113 1 52.218065814360 f114 1 -28.906876567684 f121 1 355.599131906538 f122 1 -329.560326159912 f123 1 115.090417090197 f131 1 412.172055516195 f132 1 -229.354676354833 f141 1 140.747196032839 f211 0 0.000000000000 f212 1 -236.919239494501 f213 1 85.955925027911 f221 1 -84.631481146018 f222 0 0.000000000000 f231 1 -215.705974135939 f311 1 287.586145771516 f312 0 0.000000000000 f321 0 0.000000000000 f411 1 -204.943463944898 END