mem 365 gb ( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE ) ( CO2 PES AMES1 ) 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 28 (how many polyads we calculate) enercut 50000. (energy cut in the primitive matrix for the diagonalization) END POTENTIAL_SIMPLE CONTRACTION Npolyads 28 (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 ) 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-M2-M3 ( 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 Cs(M) ZMAT C 0 0 0 0 11.996709 O 1 0 0 0 16.995245 O 1 2 0 0 15.9905256 end DIAGONALIZER SYEV enermax 32000 end CHECK_POINT ascii kinetic save potential save external none basis_set save contract save matelem save split extmatelem none split eigenfunc save END (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0, krot 8 1,'numerov','rational', 'morse', range 0,28,r 8, resc 1.0, points 3000, borders -0.40,1.40 2,'numerov','rational', 'morse', range 0,28,r 8, resc 1.0, points 3000, borders -0.40,1.40 3,'laguerre-k','linear','linear', range 0,28, resc 1.0, points 5000, borders 0.,150.0 deg END sparse EQUILIBRIUM re13 1 1.16139973893 re13 1 1.16139973893 phie 0 180.0 DEG end SPECPARAM aa 0 1.00000000000000000000 aa 0 1.00000000000000000000 END KINETIC kinetic_type KINETIC_XYZ_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 1.00000000000000000000 rref 0 0 0 1 1.1613997389 f000 0 0 0 0 0.3219238090183E+01 f001 0 0 1 0 -0.2181831901567E+02 f002 0 0 2 0 0.7355163655139E+02 f003 0 0 3 0 -0.1531231748456E+03 f004 0 0 4 0 0.2090079612238E+03 f005 0 0 5 0 -0.1883325770080E+03 f006 0 0 6 0 0.1082168620110E+03 f007 0 0 7 0 -0.3600342961570E+02 f008 0 0 8 0 0.5282407092730E+01 f100 1 0 0 0 -0.1433847598703E+02 f101 1 0 1 0 0.1011741167316E+03 f102 1 0 2 0 -0.3369631597599E+03 f103 1 0 3 0 0.6736020116351E+03 f104 1 0 4 0 -0.8685821797570E+03 f105 1 0 5 0 0.7315925634420E+03 f106 1 0 6 0 -0.3900754649320E+03 f107 1 0 7 0 0.1197293120620E+03 f108 1 0 8 0 -0.1613379130850E+02 f110 1 1 0 0 0.8663737189716E+02 f111 1 1 1 0 -0.8476566362589E+03 f112 1 1 2 0 0.3955635893822E+04 f113 1 1 3 0 -0.1092084999890E+05 f114 1 1 4 0 0.1902935846470E+05 f115 1 1 5 0 -0.2117538137170E+05 f116 1 1 6 0 0.1461380145330E+05 f117 1 1 7 0 -0.5704997792410E+04 f118 1 1 8 0 0.9637384740710E+03 f200 2 0 0 0 -0.2859107062749E+01 f201 2 0 1 0 0.2194404171060E+03 f202 2 0 2 0 -0.1472950482121E+04 f203 2 0 3 0 0.4678825665280E+04 f204 2 0 4 0 -0.8653436150250E+04 f205 2 0 5 0 0.9866464258310E+04 f206 2 0 6 0 -0.6861827204720E+04 f207 2 0 7 0 0.2678160482440E+04 f208 2 0 8 0 -0.4507012620100E+03 f210 2 1 0 0 0.2823861080433E+02 f211 2 1 1 0 -0.2880386546035E+03 f212 2 1 2 0 0.9417284518090E+03 f213 2 1 3 0 -0.1209814416550E+04 f214 2 1 4 0 -0.1929999161000E+02 f215 2 1 5 0 0.1790433341940E+04 f216 2 1 6 0 -0.2036293284240E+04 f217 2 1 7 0 0.9656921392540E+03 f218 2 1 8 0 -0.1727783548060E+03 f220 2 2 0 0 -0.2102435147935E+03 f221 2 2 1 0 0.1341472405890E+04 f222 2 2 2 0 -0.2361565358730E+04 f223 2 2 3 0 -0.1520349492810E+03 f224 2 2 4 0 0.3519925254540E+04 f225 2 2 5 0 0.1033726380270E+03 f226 2 2 6 0 -0.6652193482420E+04 f227 2 2 7 0 0.6172613327980E+04 f228 2 2 8 0 -0.1757181755390E+04 f300 3 0 0 0 -0.5158749652357E+02 f301 3 0 1 0 0.3697273461568E+03 f302 3 0 2 0 -0.1805834005730E+04 f303 3 0 3 0 0.5889637356210E+04 f304 3 0 4 0 -0.1220416412300E+05 f305 3 0 5 0 0.1581589515610E+05 f306 3 0 6 0 -0.1244126992290E+05 f307 3 0 7 0 0.5441486469670E+04 f308 3 0 8 0 -0.1016407688450E+04 f310 3 1 0 0 -0.1352542188236E+03 f311 3 1 1 0 0.9919756629190E+03 f312 3 1 2 0 -0.2822325634280E+04 f313 3 1 3 0 0.4079012882280E+04 f314 3 1 4 0 -0.3454681880610E+04 f315 3 1 5 0 0.2469428784660E+04 f316 3 1 6 0 -0.2153014807280E+04 f317 3 1 7 0 0.1400420794440E+04 f318 3 1 8 0 -0.3750277574890E+03 f320 3 2 0 0 -0.3932488447510E+03 f321 3 2 1 0 0.8708012408160E+03 f322 3 2 2 0 0.1073125852390E+04 f323 3 2 3 0 -0.3736708254710E+04 f324 3 2 4 0 0.1623810332140E+03 f325 3 2 5 0 0.6373914373740E+04 f326 3 2 6 0 -0.6153006913540E+04 f327 3 2 7 0 0.1799513030210E+04 f330 3 3 0 0 0.1892902132650E+04 f331 3 3 1 0 -0.7171884002010E+04 f332 3 3 2 0 0.7337151805420E+04 f333 3 3 3 0 0.9915544008880E+03 f334 3 3 4 0 -0.4204720566610E+04 f335 3 3 5 0 0.4887043892660E+03 f336 3 3 6 0 0.6679853707330E+03 f400 4 0 0 0 -0.5536209838779E+02 f401 4 0 1 0 0.1214990094610E+04 f402 4 0 2 0 -0.6521267152990E+04 f403 4 0 3 0 0.1594579636170E+05 f404 4 0 4 0 -0.1905868660980E+05 f405 4 0 5 0 0.7776872381870E+04 f406 4 0 6 0 0.5569591319870E+04 f407 4 0 7 0 -0.6870756458650E+04 f408 4 0 8 0 0.2002213090770E+04 f410 4 1 0 0 0.7415618922680E+03 f411 4 1 1 0 -0.3293237335220E+04 f412 4 1 2 0 0.4743223898010E+04 f413 4 1 3 0 -0.4696068145230E+03 f414 4 1 4 0 -0.6044959596760E+04 f415 4 1 5 0 0.7464111391000E+04 f416 4 1 6 0 -0.4069846016140E+04 f417 4 1 7 0 0.9296827257230E+03 f420 4 2 0 0 0.1303069383210E+04 f421 4 2 1 0 -0.7271039121810E+04 f422 4 2 2 0 0.1371009021350E+05 f423 4 2 3 0 -0.5988571908970E+04 f424 4 2 4 0 -0.1056503571800E+05 f425 4 2 5 0 0.1295202243010E+05 f426 4 2 6 0 -0.4118526286600E+04 f430 4 3 0 0 0.6500045555320E+03 f431 4 3 1 0 0.1549469050940E+04 f432 4 3 2 0 -0.5505755432330E+04 f433 4 3 3 0 0.3362462944720E+03 f434 4 3 4 0 0.6259876213900E+04 f435 4 3 5 0 -0.3329783086180E+04 f440 4 4 0 0 -0.1995678197230E+04 f441 4 4 1 0 -0.5060430539100E+04 f442 4 4 2 0 0.6764754992460E+04 f443 4 4 3 0 0.9724282957290E+04 f444 4 4 4 0 -0.9612326014550E+04 f500 5 0 0 0 -0.1247599755310E+04 f501 5 0 1 0 0.8287006547370E+04 f502 5 0 2 0 -0.2136347943770E+05 f503 5 0 3 0 0.2463781437990E+05 f504 5 0 4 0 -0.7073743287610E+04 f505 5 0 5 0 -0.1118272380460E+05 f506 5 0 6 0 0.1084259939640E+05 f507 5 0 7 0 -0.2903355375880E+04 f510 5 1 0 0 0.1040556216620E+04 f511 5 1 1 0 -0.5715416453700E+04 f512 5 1 2 0 0.1081945702110E+05 f513 5 1 3 0 -0.4374263064660E+04 f514 5 1 4 0 -0.1040064393660E+05 f515 5 1 5 0 0.1299568268480E+05 f516 5 1 6 0 -0.4358657619070E+04 f520 5 2 0 0 -0.1593266848890E+04 f521 5 2 1 0 0.4811300754220E+04 f522 5 2 2 0 -0.4401022143660E+04 f523 5 2 3 0 -0.1190321365780E+04 f524 5 2 4 0 0.4084780150820E+04 f525 5 2 5 0 -0.1708489076370E+04 f530 5 3 0 0 -0.5813495699350E+04 f531 5 3 1 0 0.1369822223870E+05 f532 5 3 2 0 -0.2566522132420E+04 f533 5 3 3 0 -0.1135933873100E+05 f534 5 3 4 0 0.5743608213120E+04 f540 5 4 0 0 0.8137602605840E+04 f541 5 4 1 0 -0.5126252641910E+04 f542 5 4 2 0 -0.7105688945870E+04 f543 5 4 3 0 0.5201100457820E+04 f550 5 5 0 0 -0.1593003969550E+05 f551 5 5 1 0 0.2553131012960E+04 f552 5 5 2 0 0.1547739640070E+05 f600 6 0 0 0 0.5264786846320E+03 f601 6 0 1 0 -0.2792243664050E+04 f602 6 0 2 0 0.4263685367710E+04 f603 6 0 3 0 0.2519650363510E+04 f604 6 0 4 0 -0.1333276918150E+05 f605 6 0 5 0 0.1292556429950E+05 f606 6 0 6 0 -0.4103799405100E+04 f610 6 1 0 0 -0.4193234998250E+04 f611 6 1 1 0 0.1397706547450E+05 f612 6 1 2 0 -0.1364262982220E+05 f613 6 1 3 0 -0.2697707164950E+04 f614 6 1 4 0 0.1159450299770E+05 f615 6 1 5 0 -0.5048296568570E+04 f620 6 2 0 0 0.5480561921750E+04 f621 6 2 1 0 -0.9700698589210E+04 f622 6 2 2 0 -0.3913521002370E+03 f623 6 2 3 0 0.6902246899450E+04 f624 6 2 4 0 -0.2356199232650E+04 f630 6 3 0 0 0.3239685714870E+04 f631 6 3 1 0 -0.3028974283610E+04 f632 6 3 2 0 -0.6813593456000E+04 f633 6 3 3 0 0.7321010110180E+04 f640 6 4 0 0 -0.2062199174730E+03 f641 6 4 1 0 -0.8763335910700E+03 f642 6 4 2 0 0.2325559522150E+04 f650 6 5 0 0 -0.7148446605890E+02 f651 6 5 1 0 -0.1581955392860E+05 f660 6 6 0 0 0.3081262174550E+05 f700 7 0 0 0 0.2914131408580E+03 f701 7 0 1 0 -0.1438291997660E+04 f702 7 0 2 0 -0.1008241380210E+03 f703 7 0 3 0 0.6922628354990E+04 f704 7 0 4 0 -0.9410946919050E+04 f705 7 0 5 0 0.3731357083330E+04 f710 7 1 0 0 0.2898487206680E+04 f711 7 1 1 0 -0.4629375799660E+04 f712 7 1 2 0 -0.1386468721050E+04 f713 7 1 3 0 0.4585300524250E+04 f714 7 1 4 0 -0.1507679843050E+04 f720 7 2 0 0 -0.6550562399860E+04 f721 7 2 1 0 0.1013766273730E+05 f722 7 2 2 0 0.5551878376510E+04 f723 7 2 3 0 -0.9067051073410E+04 f730 7 3 0 0 -0.7205421530040E+04 f731 7 3 1 0 0.3672704512220E+04 f732 7 3 2 0 0.5090818429670E+04 f740 7 4 0 0 -0.1080180709110E+04 f741 7 4 1 0 -0.7059842667260E+04 f750 7 5 0 0 0.1508108703440E+05 f800 8 0 0 0 0.1881984007350E+04 f801 8 0 1 0 -0.6108565849950E+04 f802 8 0 2 0 0.6147456617900E+04 f803 8 0 3 0 -0.1275832551900E+04 f804 8 0 4 0 -0.6369951544820E+03 f810 8 1 0 0 -0.2667513714640E+04 f811 8 1 1 0 0.5875730053200E+04 f812 8 1 2 0 -0.2997191082630E+04 f813 8 1 3 0 -0.3632131259690E+02 f820 8 2 0 0 -0.5261612895120E+04 f821 8 2 1 0 0.6797101721380E+04 f822 8 2 2 0 -0.7110261858550E+03 f830 8 3 0 0 0.2388386467860E+05 f831 8 3 1 0 -0.2941614483890E+05 f840 8 4 0 0 0.6812925474780E+04 end DIPOLE rank 3 NPARAM 971 0 0 TYPE DIPOLE_AMES1 COEFF powers (powers or list) COORDS linear linear linear Orders 16 16 16 threshold 1e-8 Parameters re 0 0 0 0 1.15958d0 ae 0 0 0 0 180.00 d 0 0 0 0 -0.4801402388843266D+00 d 0 0 1 0 0.1203598337496481D+00 d 0 0 2 0 -0.5662267278952241D-01 d 0 0 3 0 -0.2529381009630170D-01 d 0 0 4 0 -0.1271678002798687D+00 d 0 0 5 0 0.3033049145401118D+01 d 0 0 6 0 -0.1754036600894653D+02 d 0 0 7 0 0.4805387842012390D+02 d 0 0 8 0 -0.5949364316832948D+02 d 0 0 9 0 0.3992362397055102D+01 d 0 0 10 0 0.5155286178940533D+02 d 0 0 11 0 0.1346330238026106D+01 d 0 0 12 0 -0.4735597305135406D+02 d 0 0 13 0 -0.2522264038933308D+02 d 0 0 14 0 0.3376223492990189D+02 d 0 0 15 0 0.4832548859056564D+02 d 0 0 16 0 -0.4081213774895043D+02 d 0 1 0 0 0.1129781096945848D+01 d 0 1 1 0 0.1271802906012466D+00 d 0 1 2 0 0.1411440263907646D+00 d 0 1 3 0 0.1380368362521536D+00 d 0 1 4 0 0.4728367984259413D+01 d 0 1 5 0 -0.3126069578222761D+02 d 0 1 6 0 0.1166905934608668D+03 d 0 1 7 0 -0.2195383359750076D+03 d 0 1 8 0 0.1358446107793152D+03 d 0 1 9 0 0.1406464814624009D+03 d 0 1 10 0 -0.1101411313844796D+03 d 0 1 11 0 -0.1718206628244748D+03 d 0 1 12 0 0.4318158362320110D+00 d 0 1 13 0 0.1732134246441977D+03 d 0 1 14 0 0.1373959085744523D+03 d 0 1 15 0 -0.1616163736749964D+03 d 0 2 0 0 -0.7882049513572140D+00 d 0 2 1 0 -0.8338114415564832D+00 d 0 2 2 0 0.1431156769441012D-01 d 0 2 3 0 -0.2005585076554675D+01 d 0 2 4 0 0.1163877999611422D+01 d 0 2 5 0 -0.9493579224224062D+01 d 0 2 6 0 0.4767048526476891D+02 d 0 2 7 0 -0.8900377413205155D+02 d 0 2 8 0 0.2590569777311518D+01 d 0 2 9 0 0.6302583430225987D+02 d 0 2 10 0 0.3244489364080248D+02 d 0 2 11 0 -0.1160189694887025D+02 d 0 2 12 0 -0.3128670060294649D+02 d 0 2 13 0 -0.4293919943230059D+02 d 0 2 14 0 -0.7285435504215749D+02 d 0 3 0 0 -0.4148555723564220D-01 d 0 3 1 0 0.3255668727256565D+00 d 0 3 2 0 0.2171233152195089D+01 d 0 3 3 0 -0.4735173351245187D+01 d 0 3 4 0 0.1851765944722235D+02 d 0 3 5 0 -0.4300188418694999D+02 d 0 3 6 0 0.1024718440501953D+02 d 0 3 7 0 0.1138761204982792D+03 d 0 3 8 0 0.2823960782010111D+02 d 0 3 9 0 -0.1422649499320585D+03 d 0 3 10 0 -0.1886085214919403D+03 d 0 3 11 0 -0.5209747119702305D+02 d 0 3 12 0 0.1921967537748717D+03 d 0 3 13 0 0.4390196126218237D+03 d 0 4 0 0 0.1600921661319284D+00 d 0 4 1 0 0.1165145598576488D+01 d 0 4 2 0 -0.5370599807017773D+01 d 0 4 3 0 0.3488716349242310D+02 d 0 4 4 0 -0.8135339222301722D+02 d 0 4 5 0 0.9344015960122256D+02 d 0 4 6 0 -0.1072445523901263D+03 d 0 4 7 0 0.5785271290772245D+02 d 0 4 8 0 0.1525382635293256D+03 d 0 4 9 0 0.5471351693063668D+02 d 0 4 10 0 -0.9210587194021961D+02 d 0 4 11 0 -0.1716552836921078D+03 d 0 4 12 0 -0.1637786722145278D+03 d 0 5 0 0 -0.4729683303958491D+00 d 0 5 1 0 0.6641769284064344D+00 d 0 5 2 0 -0.6592932920674039D+00 d 0 5 3 0 -0.5682823936350373D+02 d 0 5 4 0 0.1429398566285512D+03 d 0 5 5 0 0.4479630222901774D+02 d 0 5 6 0 -0.3268228209058943D+03 d 0 5 7 0 -0.1829741796791039D+03 d 0 5 8 0 0.3727133511913703D+02 d 0 5 9 0 0.1022542751632374D+03 d 0 5 10 0 0.5481346822235304D+02 d 0 5 11 0 -0.1465448278587491D+02 d 0 6 0 0 -0.2175838892289814D+00 d 0 6 1 0 0.1148356497146660D+02 d 0 6 2 0 -0.2051127635706786D+01 d 0 6 3 0 -0.6009057936433658D+02 d 0 6 4 0 -0.3422158847173413D+02 d 0 6 5 0 0.1861814838403317D+03 d 0 6 6 0 0.1132400634278017D+02 d 0 6 7 0 0.6261255798926853D+02 d 0 6 8 0 0.1737073209834785D+03 d 0 6 9 0 0.2072373826621332D+03 d 0 6 10 0 0.1705061312291013D+03 d 0 7 0 0 0.1011458599958701D+02 d 0 7 1 0 -0.2528897553202471D+02 d 0 7 2 0 -0.3624645393692644D+02 d 0 7 3 0 0.1703217617141906D+03 d 0 7 4 0 -0.7954541907106062D+02 d 0 7 5 0 0.8006310822887708D+02 d 0 7 6 0 -0.1215137369086404D+02 d 0 7 7 0 0.3654540757405201D+01 d 0 7 8 0 0.6779106578357363D+02 d 0 7 9 0 0.1013111277987550D+03 d 0 8 0 0 0.1948839390379975D+00 d 0 8 1 0 -0.1059714121135736D+03 d 0 8 2 0 0.1458783828322750D+03 d 0 8 3 0 0.8276309391223450D+02 d 0 8 4 0 -0.2122061283376197D+03 d 0 8 5 0 -0.5602616307387525D+02 d 0 8 6 0 -0.6254984291811687D+02 d 0 8 7 0 -0.4306947760031233D+02 d 0 8 8 0 -0.1952721775491282D+01 d 0 9 0 0 -0.1216378662271593D+03 d 0 9 1 0 0.2780657475865664D+03 d 0 9 2 0 0.1620561767652642D+02 d 0 9 3 0 -0.2568428105478260D+02 d 0 9 4 0 -0.2172374916438468D+03 d 0 9 5 0 -0.8365856720252302D+02 d 0 9 6 0 -0.5849450750941613D+02 d 0 9 7 0 -0.4152249676899851D+02 d 0 10 0 0 0.2396694200647943D+03 d 0 10 1 0 -0.9731014850765762D+02 d 0 10 2 0 -0.1185237179284454D+03 d 0 10 3 0 -0.7817809605288410D+02 d 0 10 4 0 -0.1729269864209841D+03 d 0 10 5 0 -0.7029784665624871D+02 d 0 10 6 0 -0.3961498345852445D+02 d 0 11 0 0 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