mem 1380 gb verbose 4 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 20 (Number of primitive polyads) enercut 80000. (energy cut for the primitive basis set) END CONTRACTION Npolyads 16 (Number of contracted polyads) enercut 80000.0 (energy cut for the contructed basis set) degeneracy 1e-3 (threshold used to define degenerate energies) coeff_thresh 1e-14 (threshold used to define symmetry) END SYMGROUP C3v(M) DIAGONALIZER syev end dstep 0.01 COORDS linear TRANSFORM R-ALPHA MOLTYPE XY3 MOLECULE PH3 REFER-CONF RIGID ZMAT P 0 0 0 0 30.9737620 H 1 0 0 0 1.00782505 H 1 2 0 0 1.00782505 H 1 2 3 0 1.00782505 end control step 1 external end (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot o 1,'numerov','linear', 'morse', range 0,10, resc 2.0, points 2000, borders -0.5,2.10 1,'numerov','linear', 'morse', range 0,10, resc 2.0, points 2000, borders -0.5,2.10 1,'numerov','linear', 'morse', range 0,10, resc 2.0, points 2000, borders -0.5,2.10 2,'numerov','linear', 'linear', range 0,16, resc 1.0, points 2000, borders -1.6,1.30 2,'numerov','linear', 'linear', range 0,16, resc 1.0, points 2000, borders -1.6,1.30 2,'numerov','linear', 'linear', range 0,16, resc 1.0, points 2000, borders -1.6,1.30 END EQUILIBRIUM re 1 1.41182210 re 1 1.41182210 re 1 1.41182210 alphae 0 93.3685 deg alphae 0 93.3685 deg alphae 0 93.3685 deg end SPECPARAM beta 0 1.8000000 beta 0 1.8000000 beta 0 1.8000000 END POTEN NPARAM 109 POT_TYPE poten_xy3_morbid_10 (rf02a_ph3_j01234_5e3_rb1e-3a.out) COEFF list (powers or list) VE 0 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 FA1 1 -0.34603296287908E+03 -0.34427121453494E+03 -0.34350288027976E+03 FA2 1 0.28948907140923E+06 0.28949373587175E+06 0.28963515335650E+06 FA3 1 -0.66793935725174E+06 -0.66760725632126E+06 -0.66897678674464E+06 FA4 1 0.26225537567718E+07 0.26170123657880E+07 0.26097579162907E+07 FA5 1 0.98109196124305E+05 0.59366493158546E+05 0.17580945050838E+06 FA6 0 -0.30002288974540E+05 0.37539026002868E+06 0.00000000000000E+00 FA7 0 0.28237967402775E+06 -0.24707782083982E+06 0.00000000000000E+00 FA8 1 -0.14438165552226E+02 -0.14605811534677E+02 -0.14526255206134E+02 F1A1 1 -0.65615153588721E+04 -0.65446676671395E+04 -0.65470172211720E+04 F2A1 1 0.13928922776370E+05 0.13952348157590E+05 0.14115547176199E+05 F3A1 1 -0.91761318152235E+06 -0.92229152264125E+06 -0.92043735285677E+06 F4A1 1 0.24597201333311E+06 0.25175940724094E+06 0.22963935243834E+06 F5A1 0 -0.84383326176990E+05 0.14286760425213E+06 0.00000000000000E+00 F6A1 0 -0.22803567184722E+06 -0.10429909957755E+07 0.00000000000000E+00 F11 1 0.26233014515238E+05 0.26233860758124E+05 0.26234387216293E+05 F1A11 1 0.42738659122566E+04 0.43145493122967E+04 0.43356410483609E+04 F2A11 1 0.38747295277143E+05 0.38702322290614E+05 0.38243298728154E+05 F3A11 1 -0.47760837619754E+06 -0.48044135192893E+06 -0.48141695918299E+06 F4A11 0 -0.41108635720406E+05 -0.19942133403385E+05 0.00000000000000E+00 F0A12 1 -0.12522585526036E+02 -0.13276133072564E+02 -0.13792763525287E+02 F1A12 1 0.46363756228111E+04 0.45949197615285E+04 0.45479540238196E+04 F2A12 1 0.36219897170752E+05 0.36316792118759E+05 0.37543416657820E+05 F3A12 1 0.23114588621776E+05 0.25158417744819E+05 0.27790006648964E+05 F4A12 0 0.57607024904742E+05 0.44828435201337E+05 0.00000000000000E+00 F0A14 1 -0.13418120338922E+04 -0.13398018145529E+04 -0.13445130110977E+04 F1A14 1 -0.14436401809004E+05 -0.14510925312737E+05 -0.15031725578774E+05 F2A14 1 0.34996741962849E+05 0.24054155322246E+05 0.17653029201600E+05 F3A14 0 0.10820186126901E+06 -0.33228256303233E+06 0.00000000000000E+00 F4A14 0 -0.79539107304702E+06 -0.12999236002259E+06 0.00000000000000E+00 F0A44 1 0.18615678691649E+05 0.18612053041897E+05 0.18613607558297E+05 F1A44 1 0.45208269871522E+05 0.44614235588421E+05 0.45083646024853E+05 F2A44 1 -0.78305784923705E+05 -0.80567774013979E+05 -0.80462465005952E+05 F3A44 0 0.14830751347707E+07 0.17982235848650E+07 0.16456624398874E+07 F4A44 0 -0.71559038759784E+06 -0.85031070547234E+06 0.00000000000000E+00 F0A111 1 0.22874143739847E+04 0.22892934474810E+04 0.22885465102229E+04 F1A111 1 0.78700300098423E+03 0.77338645454650E+03 0.79305356635773E+03 F2A111 1 0.50608756207839E+05 0.50548226167922E+05 0.50300813446082E+05 F3A111 0 -0.21291405044627E+04 0.26767938243258E+04 0.00000000000000E+00 F0A112 1 0.16203685496911E+03 0.16222373048103E+03 0.16140983899581E+03 F1A112 1 -0.54808504245449E+05 -0.54834882815728E+05 -0.54864103478098E+05 F2A112 1 -0.13882580598155E+06 -0.13842571705657E+06 -0.13893222664786E+06 F3A112 0 -0.12173419241839E+05 -0.38581493509802E+04 0.00000000000000E+00 F0A114 1 -0.14834938750919E+03 -0.17257832227114E+03 -0.16824425571131E+03 F1A114 1 -0.20415033391297E+05 -0.21474900766841E+05 -0.22079936281197E+05 F2A114 1 0.40256514135792E+06 0.43124940630623E+06 0.43432263438277E+06 F3A114 0 -0.22404736606160E+07 -0.99620065015124E+06 0.00000000000000E+00 F0A123 1 -0.11164867522678E+04 -0.11209627500359E+04 -0.11142262283066E+04 F1A123 1 0.15250222343218E+06 0.15264987973321E+06 0.15279064135052E+06 F2A123 1 0.15766703902648E+04 0.15818812463749E+04 0.31075438558868E+04 F3A123 0 0.29011157211331E+05 0.10747861423427E+05 0.00000000000000E+00 F0A124 1 0.82170289495115E+03 0.81087542101376E+03 0.82720661512537E+03 F1A124 1 -0.20591651588597E+04 -0.13786335708419E+04 -0.13003997810942E+04 F2A124 1 -0.17368896809277E+06 -0.17454864011746E+06 -0.17466533347816E+06 F3A124 0 -0.26651334509400E+06 -0.16862948481668E+06 0.00000000000000E+00 F0A144 1 -0.17371955647688E+04 -0.16687156534296E+04 -0.16594457442162E+04 F1A144 1 0.44358772001609E+04 0.53296803960175E+04 0.59654276184570E+04 F2A144 1 -0.98727398563097E+05 -0.14330070907727E+06 -0.18698012645458E+06 F3A144 0 0.36006463956099E+06 0.75600285262988E+06 0.00000000000000E+00 F0A155 1 -0.46234298125277E+04 -0.45395534022273E+04 -0.46330717156132E+04 F1A155 1 -0.34190471348269E+05 -0.41849919537776E+05 -0.41323649363186E+05 F2A155 1 0.65384819773030E+04 -0.18432639978662E+05 0.33322876619634E+05 F3A155 0 0.27582849964797E+06 0.69482855192285E+06 0.00000000000000E+00 F0A455 1 -0.69727016647974E+04 -0.72683773120090E+04 -0.71432493033475E+04 F1A455 1 -0.74319714885868E+05 -0.74444148304629E+05 -0.68064778450065E+05 F2A455 1 0.16165563921777E+06 0.49126229960568E+06 0.63108079554350E+06 F3A455 0 -0.19531609713052E+06 0.12074445507454E+06 0.00000000000000E+00 F0A1111 1 0.28050362701267E+04 0.28052595184016E+04 0.28027118299176E+04 F1A1111 1 -0.18655001161959E+05 -0.18695511618513E+05 -0.18758666411764E+05 F2A1111 0 0.35719852727275E+03 -0.63134024583781E+03 0.00000000000000E+00 F0A1112 1 -0.22076798575505E+03 -0.22751607514247E+03 -0.22539443291388E+03 F1A1112 1 -0.29070286670439E+04 -0.28014201495523E+04 -0.24526039721183E+04 F2A1112 0 0.34861697522868E+04 0.35330504978395E+04 0.00000000000000E+00 F0A1114 1 -0.60054774930903E+03 -0.69187611502800E+03 -0.68571184733167E+03 F1A1114 1 -0.35601141001862E+05 -0.36318554676305E+05 -0.34424336874811E+05 F2A1114 0 -0.22779353584250E+06 -0.39213441953348E+05 0.00000000000000E+00 F1A1122 1 0.32507977834398E+03 0.31268663002728E+03 0.31675205354397E+03 F1A1122 1 -0.19775989613736E+05 -0.19912781324376E+05 -0.20294822278352E+05 F2A1122 0 0.13907623155274E+05 -0.74803355635112E+03 0.00000000000000E+00 F0A1123 1 -0.19673416830609E+03 -0.17542035970378E+03 -0.18292245897427E+03 F1A1123 1 0.62572128084298E+05 0.62821230633668E+05 0.62529439883931E+05 F2A1123 0 0.73015377384050E+04 0.48633055644684E+03 0.00000000000000E+00 F0A1124 1 -0.63190222534636E+03 -0.48292804308162E+03 -0.45519882925019E+03 F1A1124 1 -0.43214652840969E+05 -0.42011878167747E+05 -0.48024397675086E+05 F2A1124 0 0.47632685261061E+06 0.14593383631199E+06 0.00000000000000E+00 F0A1125 1 0.52941201298308E+04 0.53472702581606E+04 0.52401627767714E+04 F1A1125 1 0.13062641915615E+06 0.12860407090489E+06 0.12869452234727E+06 F2A1125 0 -0.46114492865160E+06 -0.18104485274331E+06 0.00000000000000E+00 F0A1144 1 -0.20204225260442E+04 -0.16774188651392E+04 -0.16236338014324E+04 F1A1144 1 -0.28721885818212E+05 -0.16911243638510E+05 -0.20030815839063E+05 F2A1144 0 0.25295461146712E+06 -0.14306868478362E+06 -0.16609465558537E+06 F0A1155 1 -0.46451153450705E+04 -0.50696153811315E+04 -0.49047629789363E+04 F1A1155 1 -0.60066170507780E+04 -0.34929271028900E+05 -0.32138412831529E+05 F2A1155 0 -0.31097918694947E+06 0.13817786743462E+06 0.00000000000000E+00 F0A1244 1 0.14052592866220E+04 0.12309238173823E+04 0.99294348958626E+03 F1A1244 1 0.96316232259205E+05 0.67215872131415E+05 0.79449706453892E+05 F2A1244 0 -0.54881067403424E+06 -0.26515504430024E+06 0.00000000000000E+00 F0A1255 1 0.88757689693616E+03 0.99514381818285E+03 0.12915282773847E+04 F1A1255 1 0.15182363532890E+06 0.19458422964006E+06 0.21591265549575E+06 F2A1255 0 0.45592104333403E+06 0.25746480814949E+06 0.00000000000000E+00 F0A1444 1 0.42485529482321E+03 0.62985934852984E+03 0.56899346822623E+03 F1A1444 1 -0.43658759317826E+05 -0.37821132138700E+05 -0.29799425655519E+05 F2A1444 0 -0.64778720418628E+05 -0.11884260044119E+06 0.00000000000000E+00 F0A1455 1 -0.71773730877791E+04 -0.84334156412114E+04 -0.87225120272336E+04 F1A1455 0 0.38747418113731E+05 0.33878106298920E+05 -0.10227439890170E+05 F2A1455 0 -0.72894871582670E+05 0.36564524171814E+06 0.00000000000000E+00 F0A4444 1 0.24253654289325E+04 0.24493290177909E+04 0.24199898635442E+04 F1A4444 1 -0.11115799936970E+05 -0.59704899333720E+04 -0.88227788631061E+04 F2A4444 0 -0.19905431491469E+05 -0.12250369475775E+04 0.00000000000000E+00 end DIPOLE rank 3 NPARAM 127 0 0 DMS_TYPE XY3_MB COEFF list (powers or list) COORDS linear Order 8 8 8 parameters charge 0 0.00000000 order 0 4.00000000 alphae 0 93.40000000 re14 0 1.41200000 beta 0 1.00000000 gamma 0 0.00000000 delta 0 0.00000000 mu0 0 0.33369443 F1 0 -1.05840018 F3 0 0.13117597 F4 0 0.17351923 F5 0 -0.21359267 F11 0 -0.49214839 F13 0 -0.02489147 F14 0 -0.13614360 F16 0 -0.14301554 F23 0 0.00000000 F33 0 0.07110258 F34 0 -0.15913484 F35 0 -0.07887027 F36 0 0.02042239 F44 0 -0.10620606 F46 0 -0.30215141 F55 0 -0.07611262 F56 0 0.05688114 F111 0 -0.85605340 F112 0 -0.38578936 F114 0 -0.29344902 F115 0 0.29586887 F123 0 -0.19747095 F124 0 0.14632845 F133 0 0.37894578 F135 0 0.16110678 F136 0 -0.36653419 F144 0 0.29835973 F146 0 0.26410771 F155 0 0.72837361 F156 0 0.47948222 F223 0 0.09060876 F225 0 0.18910642 F226 0 -0.65996070 F234 0 0.10658869 F235 0 -0.05557094 F245 0 0.29622887 F246 0 -0.08831231 F255 0 -0.24824012 F256 0 -0.20061269 F266 0 -0.39444296 F333 0 0.02253430 F334 0 0.03712990 F344 0 0.05508153 F444 0 0.08566575 F445 0 0.43100044 F456 0 -0.04849064 F466 0 0.00710900 F555 0 0.53319380 F556 0 0.16313994 F1111 0 -0.31024985 F1112 0 0.34589196 F1114 0 0.00000000 F1115 0 0.89685359 F1122 0 0.00000000 F1123 0 -1.58057944 F1124 0 0.20499900 F1126 0 0.85485859 F1136 0 0.61735627 F1144 0 0.00000000 F1146 0 0.46944646 F1155 0 0.07173853 F1156 0 0.68080518 F1222 0 -0.17763795 F1225 0 -0.43031595 F1233 0 -0.19494825 F1234 0 0.00000000 F1235 0 -0.57044273 F1244 0 -0.11686745 F1245 0 -0.41905764 F1246 0 -0.18401178 F1256 0 -0.19907625 F1334 0 0.26945247 F1335 0 0.43607666 F1355 0 0.74152151 F1366 0 0.19570725 F1444 0 -0.04751757 F1445 0 -0.49128452 F1456 0 -2.27833916 F1466 0 -0.34634500 F1566 0 -0.73027722 F1666 0 -0.32733410 F2222 0 0.00000000 F2224 0 -0.34209224 F2225 0 -0.27299600 F2233 0 0.00000000 F2244 0 -0.16327084 F2245 0 -0.15138541 F2246 0 0.07138677 F2255 0 -0.09605390 F2256 0 -0.20185237 F2266 0 0.21669140 F2333 0 -0.78057254 F2334 0 -0.82671942 F2335 0 -0.98399266 F2336 0 0.12327284 F2344 0 -0.33224599 F2345 0 0.41977721 F2356 0 0.49051616 F2366 0 -0.19621160 F2444 0 -0.13622351 F2445 0 -0.16421908 F2455 0 0.04968025 F2456 0 0.61743632 F2466 0 0.36478467 F3335 0 -0.33389705 F3445 0 0.26364081 F3555 0 0.26328913 F3556 0 0.24707333 F3566 0 0.30834090 F3666 0 -0.02501597 F4444 0 -0.09334067 F4445 0 -0.01523803 F4456 0 -0.27645916 F4466 0 0.02613201 F4555 0 -0.14546869 F4556 0 -1.03051896 F5566 0 0.00960202 F5666 0 -0.07088277 F6666 0 0.32455751 end