mem, 540 gb ( CALCULATION OF VIBRATION ENERGIES FOR ABCD MOLECULE ) ( NH3, fitted to points PES ) ( 2014, EXAMPLE of J=0 ) 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 34 (how many polyads we calculate) enercut 40000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 34 (how many polyads we calculate) enercut 30000. (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-2 sample_points 40 sample_attempts 500 symm_toler 1e-3 coeff_thresh 1e-16 model j=0 END verbose 4 SYMGROUP D3h(M) DIAGONALIZER SYEV (syev-default, syevr - optional, nroots or uplimit can be given) enermax 18000.0 end dstep 0.001,0.001,0.001,0.01,0.01,0.01 (finite difference element for each mode ) COORDS linear (type of the internal coordinates: linear or local) TRANSFORM R-S-DELTA ( xi(chi): normal, linear, r-s-delta, r-s-rho, r-alpha-tau, see molecule.f90) MOLTYPE XY3 (Identifying type of the Molecule (e.g. XY3)) MOLECULE NH3 (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF NON-RIGID (Reference configuarion: RIGID or NON-RIGID) ZMAT N 0 0 0 0 15.000108898 H 1 0 0 0 1.007825032 H 1 2 0 0 1.007825032 H 1 2 3 1 1.007825032 end BASIS 0,'JKtau', Jrot 12 1,'numerov','linear', 'morse', range 0, 8, r 8, resc 4.0, points 2000, borders -0.4,2.0 1,'numerov','linear', 'morse', range 0, 8, r 8, resc 4.0, points 2000, borders -0.4,2.0 1,'numerov','linear', 'morse', range 0, 8, r 8, resc 4.0, points 2000, borders -0.4,2.0 2,'harmonic','linear', 'linear', range 0,34, r 2, resc 2.0, points 9000, borders -1.90,1.91 2,'harmonic','linear', 'linear', range 0,34, r 2, resc 2.0, points 9000, borders -1.90,1.92 3,'numerov','linear', 'linear', range 0,34, r 8, resc 1.0, points 1000, borders -55.0, 55.0 deg END EQUILIBRIUM re 0 1.0116 re 0 1.0116 re 0 1.0116 alphae 0 106.719 deg alphae 0 106.719 deg alphae 0 106.719 deg taue 0 0.385722379 end SPECPARAM beta 0 2.1500000 beta 0 2.1500000 beta 0 2.1500000 END POTEN NPARAM 305 POT_TYPE general COEFF list (powers or list) ve 9 0.00000000000000E+00 0.00000000000000E+00 fa1 0 0.00000000000000E+00 0.00000000000000E+00 fa2 9 0.32712744277759E+06 0.32884616280133E+06 fa3 8 -0.41750187852854E+06 -0.43816754388609E+06 fa4 7 0.10036997225204E+07 0.97998309541390E+06 fa5 6 -0.19513477700943E+07 -0.97586312031548E+06 fa6 5 0.28827658500897E+07 0.62291991451850E+06 fa7 0 0.00000000000000E+00 0.00000000000000E+00 fa8 0 0.12719371151952E+03 0.10817548514586E+03 f1a1 9 -0.35139031821417E+05 -0.35039757633047E+05 f2a1 9 0.40354975062775E+05 0.42341869603497E+05 f3a1 8 -0.31946400716389E+06 -0.27843583202030E+06 f4a1 7 0.14450727843703E+07 0.83136858149623E+06 f5a1 2 -0.30502303223751E+07 -0.23916993324235E+07 f6a1 0 0.00000000000000E+00 0.00000000000000E+00 f11 9 0.38520412810208E+05 0.38485776418187E+05 f1a11 8 -0.20226766246847E+05 -0.19543591066357E+05 f2a11 7 0.21135199970741E+05 -0.15779945582800E+05 f3a11 6 -0.29174640138675E+06 -0.15370773622343E+06 f4a11 5 0.83647200454039E+06 0.18743018125361E+07 f0a12 9 -0.45556756486194E+03 -0.55283796428462E+03 f1a12 8 0.63623969148401E+04 0.36439827979415E+04 f2a12 7 0.57322525198002E+05 0.96310503876420E+05 f3a12 6 -0.18622009079732E+06 -0.14117985169608E+06 f4a12 5 0.88436305033923E+06 0.20796332940781E+06 f0a14 9 -0.35971976917628E+04 -0.36394682853635E+04 f1a14 8 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0.34839407654000E+03 0.34839407654000E+03 f2a111123 1 -0.54134085147330E+05 -0.54134085147330E+05 f0 1 0.10000000000000E+01 0.10000000000000E+01 end DIPOLE rank 3 NPARAM 264 0 0 DMS_TYPE XY3_SYMMB (QZ-dms in A2E repres, expanded with sin/cos) COEFF list (powers or list) dstep 0.005 COORDS linear linear linear linear linear linear Order 6 6 6 parameters charge 0 0.00000000 nparamA 1 112.00000000 RhoE 0 90.00000000 RE14 0 1.01032000 beta 0 1.00000000 d0 4 4.56306619 f1a 8 -9.30120754 f2a 8 33.69984902 f3a 7 -93.73751414 f4a 1 132.14804699 f5a 0 0.00000000 f6a 0 0.00000000 f7a 0 0.00000000 f1a 8 -0.34283944 f1a1 7 -2.27880506 f2a1 6 11.41185876 f3a1 0 0.00000000 f4a1 1 -77.24340276 f5a1 0 0.00000000 f6a1 0 0.00000000 f0a11 8 0.38404159 f1a11 7 -11.80919844 f2a11 6 48.58117517 f3a11 2 -65.92612285 f4a11 0 0.00000000 f0a12 7 -1.32001699 f1a12 6 10.01607531 f2a12 5 -22.98647995 f3a12 0 0.00000000 f4a12 0 0.00000000 f0a14 6 0.01539492 f1a14 5 1.18483247 f2a14 4 -3.57705348 f3a14 0 0.00000000 f4a14 0 0.00000000 f0a44 5 -0.58316891 f1a44 4 2.93378647 f2a44 0 0.00000000 f3a44 2 -13.71906772 f4a44 0 0.00000000 f0a111 4 -2.64124707 f1a111 3 13.24048004 f2a111 0 0.00000000 f3a111 0 0.00000000 f0a112 4 0.50155009 f1a112 3 -2.85888372 f2a112 0 0.00000000 f3a112 0 0.00000000 f0a114 1 -1.01257624 f1a114 1 17.14263862 f2a114 6 -76.27886384 f3a114 0 0.00000000 f0a123 4 -1.58226142 f1a123 3 6.17065270 f2a123 0 0.00000000 f3a123 0 0.00000000 f0a124 4 0.88220999 f1a124 3 -2.42747828 f2a124 2 6.08079511 f3a124 0 0.00000000 f0a144 4 0.28134079 f1a144 3 -1.38708242 f2a144 2 5.51411106 f3a144 0 0.00000000 f0a155 5 -0.15025326 f1a155 4 -0.78186307 f2a155 4 -2.50721840 f3a155 0 0.00000000 f0a455 5 0.60376339 f1a455 4 7.42988655 f2a455 3 -30.76077424 f3a455 0 0.00000000 f0a1111 4 1.73014443 f1a1111 0 0.00000000 f2a1111 0 0.00000000 f0a1112 4 -8.35720049 f1a1112 3 44.18235818 f2a1112 0 0.00000000 f0a1114 0 0.00000000 f1a1114 3 -2.01583617 f2a1114 0 0.00000000 f0a1122 0 0.00000000 f1a1122 3 7.06189712 f2a1122 0 0.00000000 f0a1123 3 0.41640427 f1a1123 0 0.00000000 f2a1123 0 0.00000000 f0a1124 3 1.62332530 f1a1124 2 -6.19891291 f2a1124 0 0.00000000 f0a1125 3 -1.99424935 f1a1125 2 21.80617663 f2a1125 0 0.00000000 f0a1144 3 -0.75962653 f1a1144 2 8.99619716 f2a1144 0 0.00000000 f0a1155 3 -0.73581995 f1a1155 0 0.00000000 f2a1155 0 0.00000000 f0a1244 2 0.94713542 f1a1244 3 -9.69824001 f2a1244 0 0.00000000 f0a1255 3 0.52808447 f1a1255 2 -7.38795464 f2a1255 0 0.00000000 f0a1444 4 0.03547721 f1a1444 3 0.45288804 f2a1444 0 0.00000000 f0a1455 3 -0.04514670 f1a1455 2 -2.29671611 f2a1455 0 0.00000000 f0a4444 4 0.15635615 f1a4444 3 -3.97079625 f2a4444 0 0.00000000 nparam 1 149.00000000 RhoE 0 90.00000000 RE14 0 1.01032000 beta 0 1.00000000 F0A1 7 0.76678809 F1A1 6 -9.13427629 F2A1 5 7.91466840 F3A1 4 106.11940075 F4A1 1 -371.77885728 F0A4 7 0.51667789 F1A4 6 3.46892748 F2A4 5 -8.12100273 F3A4 4 18.78823969 F4A4 0 0.00000000 F0A11 6 0.28586574 F1A11 5 -19.07120372 F2A11 4 67.87524733 F3A11 0 0.00000000 F0A12 6 -0.19528212 F1A12 5 2.12326726 F2A12 4 -15.43536885 F3A12 3 51.34533277 F0A14 6 -1.24660075 F0A14 5 0.25336390 F2A14 4 26.94071177 F3A14 3 -84.79219268 F0A24 6 0.56890442 F1A24 5 -0.76462361 F2A24 4 -3.37138789 F3A24 0 0.00000000 F0A44 6 0.03833555 F1A44 5 0.48292076 F2A44 0 0.00000000 F3A44 3 -3.22790746 F0A111 6 3.08927581 F1A111 5 -56.35260483 F2A111 4 185.97051232 F3A111 0 0.00000000 F0A112 6 -2.43655832 F1A112 5 26.32753543 F2A112 4 -85.87747321 F3A112 0 0.00000000 F0A122 6 2.09373745 F1A122 5 -13.44458527 F2A122 0 0.00000000 F3A122 0 0.00000000 F0A114 6 -1.43988665 F1A114 5 28.42210898 F2A114 4 -110.28182330 F3A114 0 0.00000000 F0A124 6 0.03710789 F1A124 0 0.00000000 F2A124 4 -2.42438931 F3A124 0 0.00000000 F0A224 6 -0.77105806 F1A224 5 5.59919354 F2A224 4 -37.98685638 F3A224 0 0.00000000 F0A144 6 0.28753614 F1A144 0 0.00000000 F2A144 4 29.97805533 F3A144 3 -154.34236386 F0A244 6 0.10043778 F1A244 5 -3.51627110 F2A244 4 14.26862089 F3A244 0 0.00000000 F0A444 6 0.03415785 F1A444 0 0.00000000 F2A444 4 9.82827509 F3A444 3 -26.26564616 F0A135 6 -0.33841141 F1A135 5 0.41601391 F2A135 0 0.00000000 F3A135 0 0.00000000 F0A155 6 0.03917040 F1A155 5 5.73571409 F2A155 4 6.35704563 F3A155 3 -119.79572101 F0A1111 4 -27.21049268 F1A1111 3 358.52169406 F2A1111 2 -1031.43471603 F0A1112 4 6.44156731 F1A1112 3 -61.36265570 F2A1112 0 0.00000000 F0A1122 4 -0.78160320 F1A1122 0 0.00000000 F2A1122 2 145.27173968 F0A1222 4 -5.85915959 F1A1222 3 52.91116948 F2A1222 0 0.00000000 F0A1123 3 -5.96770293 F1A1123 2 46.99617051 F2A1123 0 0.00000000 F0A1114 4 1.74245277 F1A1114 3 -13.00460720 F2A1114 0 0.00000000 F0A1124 4 -0.42174177 F1A1124 3 5.97852700 F2A1124 0 0.00000000 F0A1224 4 0.69281126 F1A1224 3 -23.54819420 F2A1224 2 135.54656134 F0A2224 4 2.95782267 F1A2224 3 -56.92052428 F2A2224 2 245.08877834 F0A1234 4 -0.50923586 F1A1234 3 3.42485270 F2A1234 0 0.00000000 F0A1144 4 -0.26739186 F1A1144 3 3.78018662 F2A1144 0 0.00000000 F0A1244 4 -0.16409642 F1A1244 3 1.63499345 F2A1244 0 0.00000000 F0A1444 3 0.09232453 F1A1444 2 -1.18900960 F2A1444 0 0.00000000 F0A2444 3 -0.18809042 F1A2444 0 0.00000000 F2A2444 0 0.00000000 F0A4444 5 -0.04601024 F1A4444 4 0.23608837 F2A4444 3 0.55139322 F0A1125 4 0.30995432 F1A1125 3 -2.62804938 F2A1125 0 0.00000000 F0A1225 0 0.00000000 F1A1225 3 0.96446518 F2A1225 0 0.00000000 F0A1245 4 0.06942896 F1A1245 3 1.78634513 F2A1245 0 0.00000000 F0A2445 4 -0.16746269 F1A2445 3 3.88862672 F2A2445 0 0.00000000 F0A1155 4 -0.60866350 F1A1155 3 0.73888939 F2A1155 0 0.00000000 F0A1255 4 0.30870720 F1A1255 3 -0.27457583 F2A1255 0 0.00000000 F0A3355 0 0.00000000 F1A3355 3 -1.80062754 F2A3355 0 0.00000000 F0A1455 4 0.36772876 F1A1455 3 -9.00108957 F2A1455 0 0.00000000 F0A4455 4 0.09854824 F1A4455 3 -1.06801298 F2A4455 0 0.00000000 end control step 1 external end