mem 1300 gb 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 100000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 28 (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-18 ( rotsym euler ) END verbose 4 dstep 0.008 (finite difference element for each mode ) COORDS local (type of the internal coordinates: linear or local) TRANSFORM R-RHO-Z-M2-M3-BISECT ( 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 N2O (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF non-RIGID (Reference configuarion: RIGID or NON-RIGID) SYMGROUP Csn 12 ZMAT N 0 0 0 0 13.999233945 N 1 0 0 0 13.999233945 O 1 2 0 0 15.990525980 end DIAGONALIZER SYEV enermax 24000 end (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0, krot 12 1,'numerov','rational', 'morse', range 0,20, r 8, resc 1.0, points 2000, borders -0.3,0.90 2,'numerov','rational', 'morse', range 0,28, r 8, resc 1.0, points 3000, borders -0.4,0.75 3,'laguerre-k','linear','linear', range 0,28, r 8, resc 1.0, points 12000, borders 0.,120.0 deg END sparse KINETIC kinetic_type KINETIC_XYZ_EKE_bisect END EQUILIBRIUM reNN 1 0.112820208455E+01 reNO 1 0.118455540742E+01 phie 0 180.d0 DEG end SPECPARAM aa 0 2.7745 aa 0 1.1 END (N2O_asym_rho_pot8_i3_p28_k12_bisect_csn_fit_f04b.out) POTEN NPARAM 174 compact POT_TYPE POTEN_XYZ_TYUTEREV_SINRHO COEFF list (powers or list) RE12 0.11282020845500E+01 RE32 0.11845554074200E+01 ALPHAE 0.18000000000000E+03 AA1 0.27742521800000E+01 AA3 0.11000000000000E+01 B1 0.50000000000000E+06 B2 0.50000000000000E+05 G1 0.15000000000000E+02 G2 0.10000000000000E+02 V0 0.000000000000000000 F_0_0_1 0.000000000000000000 F_1_0_0 0.12971178576470E+02 F_0_1_0 0.12740972425055E+02 F_0_0_2 0.16654426203686E+05 F_1_0_1 0.27099701071838E+03 F_0_1_1 -0.23560729239921E+03 F_1_1_0 0.16880338272874E+05 F_2_0_0 0.59554141291132E+05 F_0_2_0 0.24904264048111E+06 F_0_0_3 0.14757372873580E+04 F_1_0_2 -0.19054593574424E+05 F_0_1_2 -0.29664981540453E+05 F_1_1_1 -0.23069689369116E+04 F_2_0_1 0.45362337011278E+03 F_0_2_1 -0.23594813343498E+03 F_2_1_0 -0.51138691092693E+04 F_1_2_0 0.47720760571086E+04 F_3_0_0 0.50828076245951E+04 F_0_3_0 -0.37205162231404E+06 F_0_0_4 0.66694313725497E+03 F_1_0_3 0.22741354902636E+05 F_0_1_3 -0.29233811405405E+05 F_1_1_2 0.56995405029247E+05 F_2_0_2 -0.12302455578316E+05 F_0_2_2 0.20983151862871E+05 F_2_1_1 0.65723317746885E+04 F_1_2_1 0.10700475829565E+05 F_2_2_0 0.17969874904489E+05 F_3_0_1 -0.16665502121504E+04 F_0_3_1 -0.57766668936266E+04 F_3_1_0 0.83744525983343E+04 F_1_3_0 0.37612250845087E+05 F_4_0_0 0.23876737364417E+04 F_0_4_0 0.13361655870440E+06 F_0_0_5 0.28293017047208E+05 F_1_0_4 -0.96983163570644E+05 F_0_1_4 0.99232272220629E+05 F_1_1_3 -0.12201846462997E+06 F_2_0_3 0.33478559011578E+05 F_0_2_3 -0.47261849831560E+05 F_2_1_2 -0.10061212736612E+05 F_1_2_2 -0.81495075983180E+05 F_2_2_1 -0.42284506872722E+05 F_3_0_2 0.85607139505548E+04 F_0_3_2 -0.95304886110858E+05 F_3_1_1 -0.12534026342011E+05 F_1_3_1 -0.14290178728425E+04 F_3_2_0 0.70706354739990E+04 F_2_3_0 0.48277016178534E+05 F_4_0_1 0.92340737105772E+03 F_0_4_1 -0.51140615463820E+04 F_4_1_0 0.13308422397541E+05 F_1_4_0 -0.14516434948976E+05 F_5_0_0 0.14374155152361E+04 F_0_5_0 -0.76940789840279E+04 F_0_0_6 -0.39554733700334E+05 F_1_0_5 0.22167035539511E+06 F_0_1_5 -0.28750526956049E+06 F_1_1_4 0.34555507713951E+06 F_2_0_4 -0.95308012093337E+05 F_0_2_4 -0.14486789436204E+05 F_2_1_3 0.79886643111360E+05 F_1_2_3 0.29169238659900E+06 F_2_2_2 0.10719830950385E+06 F_3_0_3 0.86645661647761E+04 F_0_3_3 0.39014781603868E+06 F_3_1_2 0.40652316738297E+05 F_1_3_2 -0.51556457391028E+05 F_3_2_1 0.37326277135514E+05 F_2_3_1 0.28865532008637E+04 F_3_3_0 -0.88199550079957E+05 F_4_0_2 0.94515050559609E+04 F_0_4_2 -0.77549274806025E+05 F_4_1_1 0.14305285229687E+05 F_1_4_1 0.16796449324435E+06 F_4_2_0 -0.47903442262963E+05 F_2_4_0 -0.10821095377243E+06 F_5_0_1 0.38072600522997E+04 F_0_5_1 0.25280294940399E+06 F_5_1_0 0.67621819896612E+04 F_1_5_0 -0.13553952869871E+06 F_6_0_0 0.38622309459582E+03 F_0_6_0 0.85764630932131E+05 F_0_0_7 0.29970761756600E+05 F_1_0_6 -0.26452103109700E+06 F_0_1_6 0.35503965038100E+06 F_1_1_5 -0.45548593312000E+06 F_2_0_5 0.13596862991300E+06 F_0_2_5 0.20643781838300E+06 F_2_1_4 -0.74657946544500E+05 F_1_2_4 -0.43824688609100E+06 F_2_2_3 -0.21796571351700E+06 F_3_0_4 -0.65613520771600E+05 F_0_3_4 -0.63202365585300E+06 F_3_1_3 0.94089954429600E+05 F_1_3_3 0.28711911984300E+06 F_3_2_2 -0.23973864959600E+06 F_2_3_2 -0.10654765692500E+06 F_3_3_1 0.11318681514600E+06 F_4_0_3 -0.36971956995100E+03 F_0_4_3 0.15401698185300E+06 F_4_1_2 0.24404804762900E+05 F_1_4_2 -0.55342381240000E+06 F_4_2_1 -0.30734446379700E+05 F_2_4_1 0.30859407578300E+06 F_4_3_0 0.11680298233000E+05 F_3_4_0 0.50437941059300E+05 F_5_0_2 -0.26090674487300E+05 F_0_5_2 0.22291282320900E+06 F_5_1_1 0.36720797470500E+05 F_1_5_1 -0.27615871566900E+06 F_5_2_0 -0.26868936169100E+04 F_2_5_0 0.48697008791000E+05 F_6_0_1 0.56199722210100E+03 F_0_6_1 -0.58399494838000E+06 F_6_1_0 0.16977790173200E+05 F_1_6_0 -0.34341438102100E+06 F_7_0_0 0.12813590188800E+04 F_0_7_0 0.14073224417400E+06 F_0_0_8 0.44688083564400E+04 F_1_0_7 0.11107776080600E+06 F_0_1_7 -0.19126001558000E+06 F_1_1_6 0.25687815048100E+06 F_2_0_6 -0.88261788355800E+05 F_0_2_6 -0.20576934362600E+06 F_2_1_5 0.45329693320900E+05 F_1_2_5 0.27749447657900E+06 F_2_2_4 0.16195986315500E+06 F_3_0_5 0.51335768721400E+05 F_0_3_5 0.48929622409200E+06 F_3_1_4 -0.13271471246600E+06 F_1_3_4 -0.50182141081100E+06 F_3_2_3 0.24615923582300E+06 F_2_3_3 0.42949646609900E+06 F_3_3_2 -0.93973500128900E+05 F_4_0_4 -0.17513380048300E+05 F_0_4_4 -0.34555868329400E+06 F_4_1_3 -0.17640812527200E+06 F_1_4_3 0.93102517685700E+06 F_4_2_2 0.14165815614400E+06 F_2_4_2 -0.61636404100400E+06 F_4_3_1 0.11492936961400E+06 F_3_4_1 -0.26112716922100E+06 F_4_4_0 -0.34849353809400E+05 F_5_0_3 0.10925328001400E+05 F_0_5_3 0.52095513181000E+06 F_5_1_2 -0.19199409621700E+06 F_1_5_2 -0.24048467147600E+06 F_5_2_1 0.99232849963100E+05 F_2_5_1 -0.30311894074000E+06 F_5_3_0 -0.89225690868100E+04 F_3_5_0 0.22562949157200E+05 F_6_0_2 -0.28535172342700E+05 F_0_6_2 -0.87445126786000E+06 F_6_1_1 -0.34378610600300E+05 F_1_6_1 0.64828742571900E+06 F_6_2_0 0.26884542532700E+05 F_2_6_0 -0.35172783292400E+06 F_7_0_1 0.10601511455200E+04 F_0_7_1 0.10884854532000E+07 F_7_1_0 0.51399412742700E+03 F_1_7_0 0.93155936333500E+06 F_8_0_0 0.25826063903400E+04 F_0_8_0 -0.38386543064500E+06 end DIPOLE rank 3 compact NPARAM 17 28 0 TYPE XY2_SCHROEDER_XYZ_ECKART COEFF powers (powers or list) COORDS linear linear linear Orders 8 8 8 threshold 1e-8 Parameters rN 0 0 0 1.12690 rO 0 0 0 1.18540 ae 0 0 0 0.000 x001 0 0 1 -0.2148287 x003 0 0 3 0.0117804 x005 0 0 5 -0.0301793 x101 1 0 1 0.5126431 x011 0 1 1 0.0879933 x201 2 0 1 -0.0543441 x111 1 1 1 -0.0989135 x021 0 2 1 0.0116891 x103 1 0 3 -0.1271369 x013 0 1 3 -0.0199137 x301 3 0 1 -0.1593189 x211 2 1 1 0.0555178 x121 1 2 1 0.0277691 x031 0 3 1 -0.1567726 rN 0 0 0 1.12690 rO 0 0 0 1.18540 ae 0 0 0 0.000 z000 0 0 0 -0.0535801 z100 1 0 0 0.7103806 z200 2 0 0 -0.5004544 z300 3 0 0 -0.0756266 z400 4 0 0 0.2530837 z500 5 0 0 -0.0441403 z010 0 1 0 -1.335081 z020 0 2 0 0.7598281 z030 0 3 0 -0.2622936 z040 0 4 0 -0.0534297 z050 0 5 0 0.2446758 z002 0 0 2 -0.1626602 z004 0 0 4 -0.0155962 z006 0 0 6 -0.0441299 z110 1 1 0 -0.1619214 z210 2 1 0 0.2719903 z120 1 2 0 0.0414864 z310 3 1 0 -0.5777805 z220 2 2 0 0.6764588 z130 1 3 0 -0.4927827 z102 1 0 2 0.0479281 z012 0 1 2 0.2027629 z202 2 0 2 -0.0111778 z112 1 1 2 -0.0102123 z022 0 2 2 0.1149922 end control step 1 external end